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

• ChemBase编号: 659240
• 分子式: C19H22ClFN4O2S
• 平均质量: 424.9199832
• 单一同位素质量: 424.11360286
• SMILES: n1c(c(sc1CNC(=O)CC1N(Cc2c(cc(cc2)F)Cl)CCNC1=O)C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H22ClFN4O2S/c1-11-12(2)28-18(24-11)9-23-17(26)8-16-19(27)22-5-6-25(16)10-13-3-4-14(21)7-15(13)20/h3-4,7,16H,5-6,8-10H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: KROMMYQQMITSDM-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-[(dimethyl-1,3-thiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(dimethyl-1,3-thiazol-2-yl)methyl]acetamide
• 别名: 2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.121518
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8539616
• LogD (pH = 7.4): 1.9603726
• Log P: 1.9619302
• 摩尔折射率: 106.5004 cm^3
• 极化性: 40.82523 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: 2.97
• LOG S: -2.61
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6