4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 383157
• 分子式: C21H27ClN4O
• 平均质量: 386.91828
• 单一同位素质量: 386.18733918
• SMILES: c1(C(=O)N2CCC(C3CN(Cc4ccc(Cl)cc4)CC3)CC2)n(ncc1)C
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(C1)C1CCN(CC1)C(=O)c1ccnn1C
• InChI: InChI=1S/C21H27ClN4O/c1-24-20(6-10-23-24)21(27)26-12-8-17(9-13-26)18-7-11-25(15-18)14-16-2-4-19(22)5-3-16/h2-6,10,17-18H,7-9,11-15H2,1H3
• InChIKey: JQUOMFGNWIBRGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-(2-methylpyrazole-3-carbonyl)piperidine
• 别名: 4-[1-(4-chlorobenzyl)-3-pyrrolidinyl]-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5128031
• LogD (pH = 7.4): 1.0759677
• Log P: 2.693079
• 摩尔折射率: 120.8152 cm^3
• 极化性: 41.678284 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.74
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4