3-chloro-4-{[1-(4-hydroxy-4-methylpentan-2-yl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide

• ChemBase编号: 858586
• 分子式: C21H33ClN2O4
• 平均质量: 412.95072
• 单一同位素质量: 412.21288523
• SMILES: N1(C(CC(O)(C)C)C)CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(CC(O)(C)C)C
• InChI: InChI=1S/C21H33ClN2O4/c1-15(14-21(2,3)26)24-10-7-17(8-11-24)28-19-6-5-16(13-18(19)22)20(25)23-9-12-27-4/h5-6,13,15,17,26H,7-12,14H2,1-4H3,(H,23,25)
• InChIKey: SIGXGDTWRZEZJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-{[1-(4-hydroxy-4-methylpentan-2-yl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-chloro-4-{[1-(4-hydroxy-4-methylpentan-2-yl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• 别名: 3-chloro-4-{[1-(3-hydroxy-1,3-dimethylbutyl)-4-piperidinyl]oxy}-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.578575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3246061
• LogD (pH = 7.4): 0.17517692
• Log P: 1.9573506
• 摩尔折射率: 112.4292 cm^3
• 极化性: 43.639153 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: 2.32
• LOG S: -4.22
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8