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

• ChemBase编号: 334064
• 分子式: C21H33ClN2O3
• 平均质量: 396.95132
• 单一同位素质量: 396.21797061
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C)O
• InChI: InChI=1S/C21H33ClN2O3/c1-5-16(25)13-23-20(26)15-6-7-19(18(22)12-15)27-17-8-10-24(11-9-17)14-21(2,3)4/h6-7,12,16-17,25H,5,8-11,13-14H2,1-4H3,(H,23,26)
• InChIKey: PVOYIPOKAZJCGI-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-hydroxybutyl)benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(2-hydroxybutyl)benzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-(2-hydroxybutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.455419
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.117188685
• LogD (pH = 7.4): 1.626945
• Log P: 3.3920412
• 摩尔折射率: 110.1296 cm^3
• 极化性: 42.928333 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.7
• LOG S: -4.65
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7