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

• ChemBase编号: 557635
• 分子式: C19H28ClN3O4
• 平均质量: 397.89632
• 单一同位素质量: 397.17683407
• SMILES: N1(C(=O)C(O)C)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)C(O)C)C
• InChI: InChI=1S/C19H28ClN3O4/c1-13(24)19(26)23-9-6-15(7-10-23)27-17-5-4-14(12-16(17)20)18(25)21-8-11-22(2)3/h4-5,12-13,15,24H,6-11H2,1-3H3,(H,21,25)
• InChIKey: PNNFENJUVCQUAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4484825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3699822
• LogD (pH = 7.4): -0.621406
• Log P: 0.51779675
• 摩尔折射率: 105.2386 cm^3
• 极化性: 40.509113 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: 1.22
• LOG S: -3.14
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7