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5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]benzamide
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ChemBase ID:
510174
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Molecular Formular:
C23H31ClN4O2
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Molecular Mass:
430.97084
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Monoisotopic Mass:
430.21355393
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SMILES and InChIs
SMILES:
n1n(c(cc1CNC(=O)c1c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl)C)C
Canonical SMILES:
Clc1ccc(c(c1)C(=O)NCc1nn(c(c1)C)C)OC1CCN(CC1)C1CCCC1
InChI:
InChI=1S/C23H31ClN4O2/c1-16-13-18(26-27(16)2)15-25-23(29)21-14-17(24)7-8-22(21)30-20-9-11-28(12-10-20)19-5-3-4-6-19/h7-8,13-14,19-20H,3-6,9-12,15H2,1-2H3,(H,25,29)
InChIKey:
HGQVISVQUPDPDI-UHFFFAOYSA-N
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Cite this record
CBID:510174 http://www.chembase.cn/molecule-510174.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]benzamide
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IUPAC Traditional name
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5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(1,5-dimethylpyrazol-3-yl)methyl]benzamide
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Synonyms
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5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]benzamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.519308
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-0.057759132
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LogD (pH = 7.4)
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1.2799942
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Log P
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3.30881
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Molar Refractivity
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131.3089 cm3
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Polarizability
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45.95865 Å3
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Polar Surface Area
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59.39 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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3.46
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LOG S
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-6.52
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Polar Surface Area
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59.39 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent