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

• ChemBase编号: 544243
• 分子式: C19H25ClN2O4
• 平均质量: 380.8658
• 单一同位素质量: 380.15028497
• SMILES: N1(C(=O)CO)CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: OCC(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C19H25ClN2O4/c20-16-11-13(19(25)21-14-3-1-2-4-14)5-6-17(16)26-15-7-9-22(10-8-15)18(24)12-23/h5-6,11,14-15,23H,1-4,7-10,12H2,(H,21,25)
• InChIKey: JXDSYJYBEJIEQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.603499
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2850896
• LogD (pH = 7.4): 1.2850896
• Log P: 1.2850899
• 摩尔折射率: 99.1388 cm^3
• 极化性: 38.264416 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.95
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5