1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 648938
• 分子式: C16H17F3N2O2S
• 平均质量: 358.3785896
• 单一同位素质量: 358.09628345
• SMILES: c1(nc(cs1)CO)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: OCc1csc(n1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O2S/c17-16(18,19)12-3-1-2-11(8-12)15(23)4-6-21(7-5-15)14-20-13(9-22)10-24-14/h1-3,8,10,22-23H,4-7,9H2
• InChIKey: TZWAAHWWMIGBLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.658082
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5823922
• LogD (pH = 7.4): 2.5826015
• Log P: 2.5826044
• 摩尔折射率: 85.6622 cm^3
• 极化性: 31.593538 Å^3
• 极化表面积: 56.59 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: 1.03
• LOG S: -2.69
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4