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

• ChemBase编号: 422496
• 分子式: C23H36ClN3O2
• 平均质量: 422.00384
• 单一同位素质量: 421.24960509
• SMILES: N1(C(=O)c2cc(c(OC3CCN(CC(C)(C)C)CC3)cc2)Cl)CC(N(CC1)C)C
• Canonical SMILES: CN1CCN(CC1C)C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C23H36ClN3O2/c1-17-15-27(13-12-25(17)5)22(28)18-6-7-21(20(24)14-18)29-19-8-10-26(11-9-19)16-23(2,3)4/h6-7,14,17,19H,8-13,15-16H2,1-5H3
• InChIKey: TYTBOWWQOASXJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2430413
• LogD (pH = 7.4): 1.6919422
• Log P: 3.6304164
• 摩尔折射率: 120.2601 cm^3
• 极化性: 46.78117 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 4.22
• LOG S: -2.99
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5