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

• ChemBase编号: 614656
• 分子式: C17H17F3N2O2
• 平均质量: 338.3242896
• 单一同位素质量: 338.12421245
• SMILES: C(=O)(c1c[nH]cc1)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: O=C(c1c[nH]cc1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N2O2/c18-17(19,20)14-3-1-2-13(10-14)16(24)5-8-22(9-6-16)15(23)12-4-7-21-11-12/h1-4,7,10-11,21,24H,5-6,8-9H2
• InChIKey: FJUWDCSVCGQSNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-pyrrole-3-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(1H-pyrrole-3-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(1H-pyrrol-3-ylcarbonyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.862979
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1952722
• LogD (pH = 7.4): 2.1952722
• Log P: 2.1952722
• 摩尔折射率: 83.8888 cm^3
• 极化性: 30.68173 Å^3
• 极化表面积: 56.33 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: 2
• Log P: 0.88
• LOG S: -2.42
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3