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

• ChemBase编号: 747440
• 分子式: C19H29ClN2O3
• 平均质量: 368.89816
• 单一同位素质量: 368.18667048
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NCCO
• Canonical SMILES: OCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C19H29ClN2O3/c1-19(2,3)13-22-9-6-15(7-10-22)25-17-5-4-14(12-16(17)20)18(24)21-8-11-23/h4-5,12,15,23H,6-11,13H2,1-3H3,(H,21,24)
• InChIKey: VVPVTAFKWHVAQT-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)benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(2-hydroxyethyl)benzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(2-hydroxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.610974
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.82191217
• LogD (pH = 7.4): 0.68783945
• Log P: 2.4529438
• 摩尔折射率: 101.1868 cm^3
• 极化性: 39.25265 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: 3.47
• LOG S: -4.85
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7