2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(quinolin-5-ylmethyl)acetamide

• ChemBase编号: 372785
• 分子式: C24H25FN4O2
• 平均质量: 420.4793032
• 单一同位素质量: 420.19615428
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCNC(=O)C1CC(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C24H25FN4O2/c1-28(16-18-6-3-9-21-20(18)8-4-10-26-21)23(30)14-22-24(31)27-11-12-29(22)15-17-5-2-7-19(25)13-17/h2-10,13,22H,11-12,14-16H2,1H3,(H,27,31)
• InChIKey: CVJOCZMQBPMAQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• 别名: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(5-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.514671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.668515
• LogD (pH = 7.4): 2.2163098
• Log P: 2.230026
• 摩尔折射率: 116.3304 cm^3
• 极化性: 45.96623 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -2.37
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6