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2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[(4-methoxyphenyl)methyl]benzamide
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ChemBase ID:
320663
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Molecular Formular:
C26H34N2O4
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Molecular Mass:
438.55916
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Monoisotopic Mass:
438.25185758
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SMILES and InChIs
SMILES:
c1(C(=O)NCc2ccc(cc2)OC)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
Canonical SMILES:
COc1ccc(c(c1)C(=O)NCc1ccc(cc1)OC)OC1CCN(CC1)C1CCCC1
InChI:
InChI=1S/C26H34N2O4/c1-30-21-9-7-19(8-10-21)18-27-26(29)24-17-23(31-2)11-12-25(24)32-22-13-15-28(16-14-22)20-5-3-4-6-20/h7-12,17,20,22H,3-6,13-16,18H2,1-2H3,(H,27,29)
InChIKey:
LXOCBVYHKJPYQB-UHFFFAOYSA-N
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Cite this record
CBID:320663 http://www.chembase.cn/molecule-320663.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[(4-methoxyphenyl)methyl]benzamide
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IUPAC Traditional name
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2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[(4-methoxyphenyl)methyl]benzamide
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Synonyms
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2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-(4-methoxybenzyl)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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13.719546
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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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LogD (pH = 5.5)
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0.30758455
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LogD (pH = 7.4)
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1.6279393
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Log P
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3.6805296
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Molar Refractivity
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125.8996 cm3
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Polarizability
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48.788944 Å3
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Polar Surface Area
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60.03 Å2
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Rotatable Bonds
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8
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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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4.18
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LOG S
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-5.31
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Polar Surface Area
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60.03 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