2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(dimethyl-1,3-thiazol-2-yl)methyl]acetamide

• ChemBase编号: 727236
• 分子式: C19H22ClFN4O2S
• 平均质量: 424.9199832
• 单一同位素质量: 424.11360286
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc(c(s1)C)C)Cc1c(Cl)cccc1F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)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)22-6-7-25(16)10-13-14(20)4-3-5-15(13)21/h3-5,16H,6-10H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: AQFNJHKKMVXPOK-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-[(dimethyl-1,3-thiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(dimethyl-1,3-thiazol-2-yl)methyl]acetamide
• 别名: 2-[1-(2-chloro-6-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: 12.121783
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8868101
• LogD (pH = 7.4): 1.960885
• Log P: 1.9619302
• 摩尔折射率: 106.5004 cm^3
• 极化性: 40.825127 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: -2.79
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6