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

• ChemBase编号: 760858
• 分子式: C17H23ClN2O5
• 平均质量: 370.82792
• 单一同位素质量: 370.12954953
• SMILES: N1(C(=O)CO)CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)CO
• InChI: InChI=1S/C17H23ClN2O5/c1-24-9-6-19-17(23)12-2-3-15(14(18)10-12)25-13-4-7-20(8-5-13)16(22)11-21/h2-3,10,13,21H,4-9,11H2,1H3,(H,19,23)
• InChIKey: KHWPHZJSGARSMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.593793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11658769
• LogD (pH = 7.4): -0.11658778
• Log P: -0.116587505
• 摩尔折射率: 93.7691 cm^3
• 极化性: 36.05581 Å^3
• 极化表面积: 88.1 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: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.6
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 7