2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(quinolin-5-ylmethyl)acetamide

• ChemBase编号: 735195
• 分子式: C24H25FN4O2
• 平均质量: 420.4793032
• 单一同位素质量: 420.19615428
• SMILES: C(C1N(Cc2ccc(F)cc2)CCNC1=O)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C24H25FN4O2/c1-28(16-18-4-2-6-21-20(18)5-3-11-26-21)23(30)14-22-24(31)27-12-13-29(22)15-17-7-9-19(25)10-8-17/h2-11,22H,12-16H2,1H3,(H,27,31)
• InChIKey: MMEQGNABYRGQGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• 别名: 2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(5-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.514621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6554189
• LogD (pH = 7.4): 2.2157404
• Log P: 2.230026
• 摩尔折射率: 116.3304 cm^3
• 极化性: 45.966244 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: -2.38
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6