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

• ChemBase ID: 715034
• Molecular Formular: C21H29ClN4O
• Molecular Mass: 388.93416
• Monoisotopic Mass: 388.20298925
• SMILES: n1n(ccc1)CCCN1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C21H29ClN4O/c22-20-8-2-1-7-19(20)16-23-21(27)10-9-18-6-3-12-25(17-18)13-5-15-26-14-4-11-24-26/h1-2,4,7-8,11,14,18H,3,5-6,9-10,12-13,15-17H2,(H,23,27)
• InChIKey: FXLDOFAOPXMFJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.079296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.37260994
• LogD (pH = 7.4): 0.9228163
• Log P: 3.0091958
• Molar Refractivity: 121.4632 cm^3
• Polarizability: 42.617966 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.2
• LOG S: -4.54
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 9