1-(4-chlorophenyl)-N-{[1-(3-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase ID: 511360
• Molecular Formular: C21H25ClN4O2
• Molecular Mass: 400.9018
• Monoisotopic Mass: 400.16660374
• SMILES: c1(C(=O)N2CC(CNC(=O)C3(CC3)c3ccc(cc3)Cl)CCC2)c(n[nH]c1)C
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)c1c[nH]nc1C
• InChI: InChI=1S/C21H25ClN4O2/c1-14-18(12-24-25-14)19(27)26-10-2-3-15(13-26)11-23-20(28)21(8-9-21)16-4-6-17(22)7-5-16/h4-7,12,15H,2-3,8-11,13H2,1H3,(H,23,28)(H,24,25)
• InChIKey: JYXMKPVEWIGZSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-N-{[1-(3-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-(4-chlorophenyl)-N-{[1-(3-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• Synonyms: 1-(4-chlorophenyl)-N-({1-[(3-methyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}methyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.732261
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3124316
• LogD (pH = 7.4): 2.3126109
• Log P: 2.3126335
• Molar Refractivity: 109.5535 cm^3
• Polarizability: 41.389008 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.85
• LOG S: -5.82
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5