N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase编号: 450937
• 分子式: C19H21F3N4O2S
• 平均质量: 426.4558496
• 单一同位素质量: 426.13373159
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc(sc1)C)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)NCc1csc(n1)C
• InChI: InChI=1S/C19H21F3N4O2S/c1-12-25-15(11-29-12)9-24-17(27)8-16-18(28)23-5-6-26(16)10-13-3-2-4-14(7-13)19(20,21)22/h2-4,7,11,16H,5-6,8-10H2,1H3,(H,23,28)(H,24,27)
• InChIKey: YQWGVFUWDZLUID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC传统名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-{3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.273117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2206823
• LogD (pH = 7.4): 1.4434054
• Log P: 1.4471712
• 摩尔折射率: 102.3966 cm^3
• 极化性: 38.593315 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.07
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6