1-(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)piperazine

• ChemBase编号: 491814
• 分子式: C21H32ClN3O2
• 平均质量: 393.95068
• 单一同位素质量: 393.21830496
• SMILES: C(=O)(N1CCNCC1)c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)CC(C)(C)C)C(=O)N1CCNCC1
• InChI: InChI=1S/C21H32ClN3O2/c1-21(2,3)15-24-10-6-17(7-11-24)27-19-5-4-16(14-18(19)22)20(26)25-12-8-23-9-13-25/h4-5,14,17,23H,6-13,15H2,1-3H3
• InChIKey: WIDLUNAMZZXYSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)piperazine
• IUPAC传统名: 1-(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)piperazine
• 别名: 1-(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7174537
• LogD (pH = 7.4): 0.5065673
• Log P: 2.8307934
• 摩尔折射率: 110.5466 cm^3
• 极化性: 43.100132 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.87
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5