3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[(1r,4r)-4-hydroxycyclohexyl]benzamide

• ChemBase编号: 517570
• 分子式: C23H35ClN2O3
• 平均质量: 422.9886
• 单一同位素质量: 422.23362067
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C23H35ClN2O3/c1-23(2,3)15-26-12-10-19(11-13-26)29-21-9-4-16(14-20(21)24)22(28)25-17-5-7-18(27)8-6-17/h4,9,14,17-19,27H,5-8,10-13,15H2,1-3H3,(H,25,28)/t17-,18-
• InChIKey: ZDQMFQSRQIGYFQ-IYARVYRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[(1r,4r)-4-hydroxycyclohexyl]benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[(1r,4r)-4-hydroxycyclohexyl]benzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-(trans-4-hydroxycyclohexyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.66165
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28076208
• LogD (pH = 7.4): 1.7905416
• Log P: 3.5555978
• 摩尔折射率: 117.5782 cm^3
• 极化性: 45.88162 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 3.54
• LOG S: -5.15
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6