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

• ChemBase编号: 466219
• 分子式: C22H29ClN4O
• 平均质量: 400.94486
• 单一同位素质量: 400.20298925
• SMILES: C1(CC1)(C(=O)NCC1CN(CCCn2nccc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C22H29ClN4O/c23-20-7-5-19(6-8-20)22(9-10-22)21(28)24-16-18-4-1-12-26(17-18)13-3-15-27-14-2-11-25-27/h2,5-8,11,14,18H,1,3-4,9-10,12-13,15-17H2,(H,24,28)
• InChIKey: WWJDUPWHAJUPFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-({1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-({1-[3-(pyrazol-1-yl)propyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-({1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinyl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.876299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25086477
• LogD (pH = 7.4): 1.1559907
• Log P: 3.0855513
• 摩尔折射率: 124.1907 cm^3
• 极化性: 43.726982 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.05
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8