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

• ChemBase编号: 531437
• 分子式: C20H31ClN2O3
• 平均质量: 382.92474
• 单一同位素质量: 382.20232054
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NC(CO)C
• Canonical SMILES: OCC(NC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C)C
• InChI: InChI=1S/C20H31ClN2O3/c1-14(12-24)22-19(25)15-5-6-18(17(21)11-15)26-16-7-9-23(10-8-16)13-20(2,3)4/h5-6,11,14,16,24H,7-10,12-13H2,1-4H3,(H,22,25)
• InChIKey: SHQJMPWYBJIWDI-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)benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(1-hydroxypropan-2-yl)benzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(2-hydroxy-1-methylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.600921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40529296
• LogD (pH = 7.4): 1.1045192
• Log P: 2.8695188
• 摩尔折射率: 105.6056 cm^3
• 极化性: 41.090107 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 3.82
• LOG S: -5.25
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7