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

• ChemBase编号: 491891
• 分子式: C23H35ClN2O3
• 平均质量: 422.9886
• 单一同位素质量: 422.23362067
• SMILES: N1(C(=O)c2cc(c(OC3CCN(CC(C)(C)C)CC3)cc2)Cl)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C23H35ClN2O3/c1-23(2,3)16-25-11-8-19(9-12-25)29-21-7-6-18(13-20(21)24)22(28)26-10-4-5-17(14-26)15-27/h6-7,13,17,19,27H,4-5,8-12,14-16H2,1-3H3
• InChIKey: XUBDKVBURLKLQC-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)piperidin-3-yl]methanol
• IUPAC传统名: [1-(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)piperidin-3-yl]methanol
• 别名: [1-(3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}benzoyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08761695
• LogD (pH = 7.4): 1.4225469
• Log P: 3.1869388
• 摩尔折射率: 118.2347 cm^3
• 极化性: 45.88143 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.93
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6