3-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol

• ChemBase编号: 586527
• 分子式: C17H14F4N2O2
• 平均质量: 354.2988728
• 单一同位素质量: 354.09914058
• SMILES: c1(C(=O)N2CC(c3ccc(cc3)F)CC2)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C17H14F4N2O2/c18-12-3-1-10(2-4-12)11-7-8-23(9-11)16(25)13-5-6-14(17(19,20)21)22-15(13)24/h1-6,11H,7-9H2,(H,22,24)
• InChIKey: VHMCCAXOJPZWNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• IUPAC传统名: 3-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• 别名: 3-{[3-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-6-(trifluoromethyl)-2-pyridinol

理论计算性质

JChem

• Acid pKa: 9.644248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3054023
• LogD (pH = 7.4): 4.303002
• Log P: 4.305433
• 摩尔折射率: 82.993 cm^3
• 极化性: 30.060461 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.34
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3