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

• ChemBase编号: 599185
• 分子式: C19H20ClFN4O2
• 平均质量: 390.8391032
• 单一同位素质量: 390.1258818
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cnccc1)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCc1cccnc1
• InChI: InChI=1S/C19H20ClFN4O2/c20-15-4-1-5-16(21)14(15)12-25-8-7-23-19(27)17(25)9-18(26)24-11-13-3-2-6-22-10-13/h1-6,10,17H,7-9,11-12H2,(H,23,27)(H,24,26)
• InChIKey: KEMCUIXBRJYPPW-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-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.569067
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0771486
• LogD (pH = 7.4): 1.2328583
• Log P: 1.2350675
• 摩尔折射率: 100.1603 cm^3
• 极化性: 38.563732 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: 2.18
• LOG S: -1.38
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6