1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 394042
• 分子式: C18H19F3N2O2S
• 平均质量: 384.4158696
• 单一同位素质量: 384.11193352
• SMILES: C(=O)(N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)Cc1nc(sc1)C
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)Cc1csc(n1)C
• InChI: InChI=1S/C18H19F3N2O2S/c1-12-22-15(11-26-12)10-16(24)23-7-5-17(25,6-8-23)13-3-2-4-14(9-13)18(19,20)21/h2-4,9,11,25H,5-8,10H2,1H3
• InChIKey: IUOALCXFVFNGFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.261904
• LogD (pH = 7.4): 2.2632442
• Log P: 2.2632613
• 摩尔折射率: 92.4585 cm^3
• 极化性: 34.615772 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 2.16
• LOG S: -3.85
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4