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

• ChemBase编号: 328176
• 分子式: C23H34ClN3O
• 平均质量: 403.98856
• 单一同位素质量: 403.2390404
• SMILES: N1(c2ccc(cc2)Cl)CCC(N2CCC(CCC(=O)N3CCCC3)CC2)CC1
• Canonical SMILES: Clc1ccc(cc1)N1CCC(CC1)N1CCC(CC1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C23H34ClN3O/c24-20-4-6-21(7-5-20)26-17-11-22(12-18-26)25-15-9-19(10-16-25)3-8-23(28)27-13-1-2-14-27/h4-7,19,22H,1-3,8-18H2
• InChIKey: XFOUXPMERSSPIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(4-chlorophenyl)piperidin-4-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[1-(4-chlorophenyl)piperidin-4-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1'-(4-chlorophenyl)-4-[3-oxo-3-(1-pyrrolidinyl)propyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.008238716
• LogD (pH = 7.4): 0.9598224
• Log P: 3.4646282
• 摩尔折射率: 117.4571 cm^3
• 极化性: 45.17325 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.83
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5