1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 493567
• 分子式: C17H16F3NO2S
• 平均质量: 355.3746496
• 单一同位素质量: 355.08538442
• SMILES: C(=O)(N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)c1sccc1
• Canonical SMILES: O=C(c1cccs1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H16F3NO2S/c18-17(19,20)13-4-1-3-12(11-13)16(23)6-8-21(9-7-16)15(22)14-5-2-10-24-14/h1-5,10-11,23H,6-9H2
• InChIKey: MAMWAJDPNQJMQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(2-thienylcarbonyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929953
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0282695
• LogD (pH = 7.4): 3.0282693
• Log P: 3.0282695
• 摩尔折射率: 86.0199 cm^3
• 极化性: 31.683704 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: 2.66
• LOG S: -4.06
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3