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

• ChemBase编号: 604630
• 分子式: C17H25ClN2O4
• 平均质量: 356.8444
• 单一同位素质量: 356.15028497
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)CCO)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CCO
• InChI: InChI=1S/C17H25ClN2O4/c1-23-11-6-19-17(22)13-2-3-16(15(18)12-13)24-14-4-7-20(8-5-14)9-10-21/h2-3,12,14,21H,4-11H2,1H3,(H,19,22)
• InChIKey: YVDHHDIKCSCWOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.611956
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.909957
• LogD (pH = 7.4): -0.13696954
• Log P: 0.78366417
• 摩尔折射率: 94.088 cm^3
• 极化性: 36.302544 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.94
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7