2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(morpholin-4-yl)ethyl]acetamide

• ChemBase编号: 396338
• 分子式: C20H28ClFN4O3
• 平均质量: 426.9127232
• 单一同位素质量: 426.18339668
• SMILES: C(C1N(Cc2c(cc(cc2)F)Cl)CCNC1=O)C(=O)N(CCN1CCOCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCN1CCOCC1)C)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C20H28ClFN4O3/c1-24(6-7-25-8-10-29-11-9-25)19(27)13-18-20(28)23-4-5-26(18)14-15-2-3-16(22)12-17(15)21/h2-3,12,18H,4-11,13-14H2,1H3,(H,23,28)
• InChIKey: HWZXPKBUXIBRGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(morpholin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(morpholin-4-yl)ethyl]acetamide
• 别名: 2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(4-morpholinyl)ethyl]acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.872661
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3303693
• LogD (pH = 7.4): 0.7100991
• Log P: 0.75208694
• 摩尔折射率: 109.6949 cm^3
• 极化性: 42.434013 Å^3
• 极化表面积: 65.12 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: 0.67
• 极化表面积: 65.12 Å^2