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

• ChemBase编号: 551632
• 分子式: C17H16F3NO2S
• 平均质量: 355.3746496
• 单一同位素质量: 355.08538442
• SMILES: C(=O)(c1cscc1)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: O=C(c1cscc1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H16F3NO2S/c18-17(19,20)14-3-1-2-13(10-14)16(23)5-7-21(8-6-16)15(22)12-4-9-24-11-12/h1-4,9-11,23H,5-8H2
• InChIKey: CPKUNTMTZPRCHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(thiophene-3-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(thiophene-3-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(3-thienylcarbonyl)-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): 2.89583
• LogD (pH = 7.4): 2.89583
• Log P: 2.8958302
• 摩尔折射率: 86.2358 cm^3
• 极化性: 31.6786 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: 2.46
• LOG S: -3.89
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3