5-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyridine-2,4-diol

• ChemBase编号: 481623
• 分子式: C20H21F3N2O3
• 平均质量: 394.3875496
• 单一同位素质量: 394.1504272
• SMILES: C(=O)(c1c(cc(nc1)O)O)N1CC(CCc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H21F3N2O3/c21-20(22,23)15-5-1-3-13(9-15)6-7-14-4-2-8-25(12-14)19(28)16-11-24-18(27)10-17(16)26/h1,3,5,9-11,14H,2,4,6-8,12H2,(H2,24,26,27)
• InChIKey: KHOBARWBBJTWIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyridine-2,4-diol
• IUPAC传统名: 5-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyridine-2,4-diol
• 别名: 5-[(3-{2-[3-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)carbonyl]-2,4-pyridinediol

理论计算性质

JChem

• Acid pKa: 8.80544
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.8068085
• LogD (pH = 7.4): 4.790649
• Log P: 4.8070216
• 摩尔折射率: 98.9325 cm^3
• 极化性: 36.286957 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.96
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5