1-(5-methylthiophene-3-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 343537
• 分子式: C18H18F3NO2S
• 平均质量: 369.4012296
• 单一同位素质量: 369.10103448
• SMILES: c1(C(=O)N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)cc(sc1)C
• Canonical SMILES: Cc1scc(c1)C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3NO2S/c1-12-9-13(11-25-12)16(23)22-7-5-17(24,6-8-22)14-3-2-4-15(10-14)18(19,20)21/h2-4,9-11,24H,5-8H2,1H3
• InChIKey: PVIJKEDJWUUDHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.929955
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5416908
• LogD (pH = 7.4): 3.5416908
• Log P: 3.5416908
• 摩尔折射率: 91.2921 cm^3
• 极化性: 33.41885 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.39
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3