1-(4-chlorophenyl)-N-[(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)methyl]cyclopropane-1-carboxamide

• ChemBase ID: 602481
• Molecular Formular: C23H31ClN4O
• Molecular Mass: 414.97144
• Monoisotopic Mass: 414.21863931
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2n[nH]c(c2)C(C)C)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C23H31ClN4O/c1-16(2)21-12-20(26-27-21)15-28-11-3-4-17(14-28)13-25-22(29)23(9-10-23)18-5-7-19(24)8-6-18/h5-8,12,16-17H,3-4,9-11,13-15H2,1-2H3,(H,25,29)(H,26,27)
• InChIKey: UOBADSZNXHGFOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-N-[(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)methyl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-(4-chlorophenyl)-N-({1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• Synonyms: 1-(4-chlorophenyl)-N-({1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}methyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.082084
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1962504
• LogD (pH = 7.4): 3.7400131
• Log P: 3.993196
• Molar Refractivity: 118.256 cm^3
• Polarizability: 45.565464 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.51
• LOG S: -5.51
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6