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

• ChemBase编号: 764153
• 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)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C)C
• InChI: InChI=1S/C20H31ClN2O3/c1-20(2,3)14-23-9-7-16(8-10-23)26-18-6-5-15(13-17(18)21)19(25)22(4)11-12-24/h5-6,13,16,24H,7-12,14H2,1-4H3
• InChIKey: NHOQTEVUHDRKCC-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-(2-hydroxyethyl)-N-methylbenzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(2-hydroxyethyl)-N-methylbenzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(2-hydroxyethyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.574233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59796053
• LogD (pH = 7.4): 0.91216946
• Log P: 2.6766198
• 摩尔折射率: 106.0835 cm^3
• 极化性: 41.089954 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: 3.22
• LOG S: -4.74
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7