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

• ChemBase编号: 826005
• 分子式: C18H26ClN3O4
• 平均质量: 383.86974
• 单一同位素质量: 383.16118401
• SMILES: N1(C(=O)CO)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: OCC(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C
• InChI: InChI=1S/C18H26ClN3O4/c1-21(2)10-7-20-18(25)13-3-4-16(15(19)11-13)26-14-5-8-22(9-6-14)17(24)12-23/h3-4,11,14,23H,5-10,12H2,1-2H3,(H,20,25)
• InChIKey: MAPIPHLIIWCTHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.594993
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9387465
• LogD (pH = 7.4): -1.1901702
• Log P: -0.050967474
• 摩尔折射率: 100.7447 cm^3
• 极化性: 38.67771 Å^3
• 极化表面积: 82.11 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: 0.88
• LOG S: -2.75
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7