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

• ChemBase编号: 486024
• 分子式: C20H29ClN2O3
• 平均质量: 380.90886
• 单一同位素质量: 380.18667048
• SMILES: N1(C(=O)c2cc(c(OC3CCN(CC(C)(C)C)CC3)cc2)Cl)CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C20H29ClN2O3/c1-20(2,3)13-22-8-6-16(7-9-22)26-18-5-4-14(10-17(18)21)19(25)23-11-15(24)12-23/h4-5,10,15-16,24H,6-9,11-13H2,1-3H3
• InChIKey: PYVFQFZWDSAINY-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)azetidin-3-ol
• IUPAC传统名: 1-(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)azetidin-3-ol
• 别名: 1-(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.754614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70963484
• LogD (pH = 7.4): 0.80060977
• Log P: 2.564862
• 摩尔折射率: 103.7847 cm^3
• 极化性: 40.36758 Å^3
• 极化表面积: 53.01 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: 2.62
• LOG S: -4.21
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5