1-(4-methyl-1,3-thiazole-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 843518
• 分子式: C17H17F3N2O2S
• 平均质量: 370.3892896
• 单一同位素质量: 370.09628345
• SMILES: c1(C(=O)N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)c(ncs1)C
• Canonical SMILES: O=C(c1scnc1C)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N2O2S/c1-11-14(25-10-21-11)15(23)22-7-5-16(24,6-8-22)12-3-2-4-13(9-12)17(18,19)20/h2-4,9-10,24H,5-8H2,1H3
• InChIKey: AOVKTLRWKATELH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,3-thiazole-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(4-methyl-1,3-thiazole-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0379765
• LogD (pH = 7.4): 2.03799
• Log P: 2.0379906
• 摩尔折射率: 88.714 cm^3
• 极化性: 32.622856 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.78
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3