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

• ChemBase编号: 539424
• 分子式: C20H22ClFN4O2
• 平均质量: 404.8656832
• 单一同位素质量: 404.14153186
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1cnccc1)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)NCCc1cccnc1
• InChI: InChI=1S/C20H22ClFN4O2/c21-16-4-3-15(10-17(16)22)13-26-9-8-25-20(28)18(26)11-19(27)24-7-5-14-2-1-6-23-12-14/h1-4,6,10,12,18H,5,7-9,11,13H2,(H,24,27)(H,25,28)
• InChIKey: LMBPKMISDMTEMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.645816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3101169
• LogD (pH = 7.4): 1.5206306
• Log P: 1.5237287
• 摩尔折射率: 104.9153 cm^3
• 极化性: 40.414978 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -2.53
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7