2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 567479
• 分子式: C16H16F3N3O2S
• 平均质量: 371.3773496
• 单一同位素质量: 371.09153243
• SMILES: n1c(scc1C(=O)N)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: NC(=O)c1csc(n1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O2S/c17-16(18,19)11-3-1-2-10(8-11)15(24)4-6-22(7-5-15)14-21-12(9-25-14)13(20)23/h1-3,8-9,24H,4-7H2,(H2,20,23)
• InChIKey: CXAOPMGFCPZZBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-1,3-thiazole-4-carboxamide
• 别名: 2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.749431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5049717
• LogD (pH = 7.4): 2.504973
• Log P: 2.504973
• 摩尔折射率: 88.0749 cm^3
• 极化性: 32.053967 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.54
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 4