N-[(2-chlorophenyl)methyl]-3-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 614585
• Molecular Formular: C25H29ClN4O
• Molecular Mass: 436.97696
• Monoisotopic Mass: 436.20298925
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C25H29ClN4O/c26-23-11-5-4-10-21(23)15-27-24(31)13-12-19-7-6-14-30(17-19)18-22-16-28-29-25(22)20-8-2-1-3-9-20/h1-5,8-11,16,19H,6-7,12-15,17-18H2,(H,27,31)(H,28,29)
• InChIKey: MYEWOESSJMOTGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(2-chlorobenzyl)-3-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.363781
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5927409
• LogD (pH = 7.4): 3.197292
• Log P: 4.781388
• Molar Refractivity: 126.6696 cm^3
• Polarizability: 49.978256 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.55
• LOG S: -5.13
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 8