2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(quinolin-6-ylmethyl)acetamide

• ChemBase编号: 414772
• 分子式: C23H22ClFN4O2
• 平均质量: 440.8977832
• 单一同位素质量: 440.14153186
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2c(nccc2)cc1)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C23H22ClFN4O2/c24-18-4-1-5-19(25)17(18)14-29-10-9-27-23(31)21(29)12-22(30)28-13-15-6-7-20-16(11-15)3-2-8-26-20/h1-8,11,21H,9-10,12-14H2,(H,27,31)(H,28,30)
• InChIKey: FBPNHUGNAUFSPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(quinolin-6-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(quinolin-6-ylmethyl)acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(6-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.849825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.483592
• LogD (pH = 7.4): 2.6086462
• Log P: 2.6103945
• 摩尔折射率: 116.2385 cm^3
• 极化性: 46.006607 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: 3.56
• LOG S: -2.67
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6