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

• ChemBase编号: 543483
• 分子式: C17H17F3N2O2
• 平均质量: 338.3242896
• 单一同位素质量: 338.12421245
• SMILES: C(=O)(N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)c1[nH]ccc1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N2O2/c18-17(19,20)13-4-1-3-12(11-13)16(24)6-9-22(10-7-16)15(23)14-5-2-8-21-14/h1-5,8,11,21,24H,6-7,9-10H2
• InChIKey: MFOQNORHTSBPQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-pyrrole-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(1H-pyrrole-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(1H-pyrrol-2-ylcarbonyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.536007
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1152732
• LogD (pH = 7.4): 2.115273
• Log P: 2.1152735
• 摩尔折射率: 83.7663 cm^3
• 极化性: 30.68225 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: 0.51
• LOG S: -2.1
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3