4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-(1H-imidazol-2-ylmethyl)piperidine

• ChemBase编号: 678666
• 分子式: C20H27ClN4
• 平均质量: 358.90818
• 单一同位素质量: 358.19242456
• SMILES: N1(CC(C2CCN(Cc3ncc[nH]3)CC2)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(C1)C1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C20H27ClN4/c21-19-3-1-16(2-4-19)13-25-12-7-18(14-25)17-5-10-24(11-6-17)15-20-22-8-9-23-20/h1-4,8-9,17-18H,5-7,10-15H2,(H,22,23)
• InChIKey: QJHLXDIDUMWVGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-(1H-imidazol-2-ylmethyl)piperidine
• IUPAC传统名: 4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-(1H-imidazol-2-ylmethyl)piperidine
• 别名: 4-[1-(4-chlorobenzyl)-3-pyrrolidinyl]-1-(1H-imidazol-2-ylmethyl)piperidine

理论计算性质

JChem

• Acid pKa: 12.618598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7382604
• LogD (pH = 7.4): 1.1436734
• Log P: 2.9433186
• 摩尔折射率: 103.987 cm^3
• 极化性: 40.44871 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -3.47
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5