3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(1-hydroxypropan-2-yl)-N-methylbenzamide

• ChemBase编号: 697449
• 分子式: C21H33ClN2O3
• 平均质量: 396.95132
• 单一同位素质量: 396.21797061
• SMILES: C(=O)(N(C(CO)C)C)c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl
• Canonical SMILES: OCC(N(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C)C)C
• InChI: InChI=1S/C21H33ClN2O3/c1-15(13-25)23(5)20(26)16-6-7-19(18(22)12-16)27-17-8-10-24(11-9-17)14-21(2,3)4/h6-7,12,15,17,25H,8-11,13-14H2,1-5H3
• InChIKey: NMVUOTNNWIMYOK-UHFFFAOYSA-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-(1-hydroxypropan-2-yl)-N-methylbenzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(2-hydroxy-1-methylethyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.103376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18134095
• LogD (pH = 7.4): 1.3288503
• Log P: 3.0931947
• 摩尔折射率: 110.5023 cm^3
• 极化性: 42.928127 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.13
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7