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

• ChemBase编号: 331141
• 分子式: C19H22ClFN4O2S
• 平均质量: 424.9199832
• 单一同位素质量: 424.11360286
• SMILES: C(C1N(Cc2c(cc(cc2)F)Cl)CCNC1=O)C(=O)N(Cc1nc(cs1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1scc(n1)C)C)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C19H22ClFN4O2S/c1-12-11-28-17(23-12)10-24(2)18(26)8-16-19(27)22-5-6-25(16)9-13-3-4-14(21)7-15(13)20/h3-4,7,11,16H,5-6,8-10H2,1-2H3,(H,22,27)
• InChIKey: WAVGNWMBOQQJTO-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-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
• 别名: 2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.509316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4160014
• LogD (pH = 7.4): 1.5379324
• Log P: 1.5397453
• 摩尔折射率: 106.3408 cm^3
• 极化性: 40.901165 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: 2.71
• LOG S: -1.56
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6