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

• ChemBase编号: 426092
• 分子式: C21H33ClN2O4
• 平均质量: 412.95072
• 单一同位素质量: 412.21288523
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NCC(O)COC
• Canonical SMILES: COCC(CNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C)O
• InChI: InChI=1S/C21H33ClN2O4/c1-21(2,3)14-24-9-7-17(8-10-24)28-19-6-5-15(11-18(19)22)20(26)23-12-16(25)13-27-4/h5-6,11,16-17,25H,7-10,12-14H2,1-4H3,(H,23,26)
• InChIKey: OTEYRFPXVUYLJB-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-hydroxy-3-methoxypropyl)benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(2-hydroxy-3-methoxypropyl)benzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-(2-hydroxy-3-methoxypropyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.984196
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8091162
• LogD (pH = 7.4): 0.7006414
• Log P: 2.4657352
• 摩尔折射率: 111.9005 cm^3
• 极化性: 43.63915 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.1
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8