1-[4-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 359445
• 分子式: C23H34ClN3O
• 平均质量: 403.98856
• 单一同位素质量: 403.2390404
• SMILES: N1(C(=O)C)CCC(N2CCC(C3CN(Cc4ccc(Cl)cc4)CC3)CC2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(C1)C1CCN(CC1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H34ClN3O/c1-18(28)26-14-9-23(10-15-26)27-12-7-20(8-13-27)21-6-11-25(17-21)16-19-2-4-22(24)5-3-19/h2-5,20-21,23H,6-17H2,1H3
• InChIKey: XZZLDMDIIXNKMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)piperidin-1-yl]ethanone
• 别名: 1'-acetyl-4-[1-(4-chlorobenzyl)-3-pyrrolidinyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.9048955
• LogD (pH = 7.4): -1.001812
• Log P: 2.5178494
• 摩尔折射率: 116.8149 cm^3
• 极化性: 45.569004 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.83
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4