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N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide
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ChemBase ID:
320098
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Molecular Formular:
C24H32N4O
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Molecular Mass:
392.53708
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Monoisotopic Mass:
392.25761166
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SMILES and InChIs
SMILES:
c1(n(ncc1)C1CCN(CC1)CC1CC=CCC1)NC(=O)CCc1ccccc1
Canonical SMILES:
O=C(Nc1ccnn1C1CCN(CC1)CC1CCC=CC1)CCc1ccccc1
InChI:
InChI=1S/C24H32N4O/c29-24(12-11-20-7-3-1-4-8-20)26-23-13-16-25-28(23)22-14-17-27(18-15-22)19-21-9-5-2-6-10-21/h1-5,7-8,13,16,21-22H,6,9-12,14-15,17-19H2,(H,26,29)
InChIKey:
OHOJRLXVORYGIX-UHFFFAOYSA-N
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Cite this record
CBID:320098 http://www.chembase.cn/molecule-320098.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide
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IUPAC Traditional name
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N-{2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-3-phenylpropanamide
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Synonyms
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N-{1-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenylpropanamide
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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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13.518168
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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0.3277515
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LogD (pH = 7.4)
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1.2507558
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Log P
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3.7861834
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Molar Refractivity
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130.7133 cm3
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Polarizability
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45.311684 Å3
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Polar Surface Area
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50.16 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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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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Log P
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3.83
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LOG S
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-6.33
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Polar Surface Area
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50.16 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent