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

• ChemBase编号: 387017
• 分子式: C21H24ClFN4O2
• 平均质量: 418.8922632
• 单一同位素质量: 418.15718193
• SMILES: C(C1N(Cc2c(cc(cc2)F)Cl)CCNC1=O)C(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccncc1C)C)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C21H24ClFN4O2/c1-14-11-24-6-5-15(14)12-26(2)20(28)10-19-21(29)25-7-8-27(19)13-16-3-4-17(23)9-18(16)22/h3-6,9,11,19H,7-8,10,12-13H2,1-2H3,(H,25,29)
• InChIKey: VMQJSMUWWPQBJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.782375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5474815
• LogD (pH = 7.4): 1.9645652
• Log P: 1.972165
• 摩尔折射率: 110.0982 cm^3
• 极化性: 42.152893 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: 2.81
• LOG S: -0.98
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6