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

• ChemBase编号: 599793
• 分子式: C23H23FN4O2
• 平均质量: 406.4527232
• 单一同位素质量: 406.18050422
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2c(nc1)cccc2)Cc1ccc(F)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)F)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C23H23FN4O2/c24-19-7-5-16(6-8-19)15-28-10-9-25-23(30)21(28)12-22(29)27-14-17-11-18-3-1-2-4-20(18)26-13-17/h1-8,11,13,21H,9-10,12,14-15H2,(H,25,30)(H,27,29)
• InChIKey: FUPAOHPDTYOGIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.405039
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4714867
• LogD (pH = 7.4): 1.9937438
• Log P: 2.0063498
• 摩尔折射率: 111.4337 cm^3
• 极化性: 44.124252 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 2.85
• LOG S: -2.71
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6