3-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-6-(trifluoromethyl)pyridin-2-ol

• ChemBase编号: 374555
• 分子式: C18H24F3N3O2
• 平均质量: 371.3972696
• 单一同位素质量: 371.18206168
• SMILES: C(=O)(c1c(nc(C(F)(F)F)cc1)O)N1C(CCN2CCCC2)CCCC1
• Canonical SMILES: O=C(c1ccc(nc1O)C(F)(F)F)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C18H24F3N3O2/c19-18(20,21)15-7-6-14(16(25)22-15)17(26)24-11-2-1-5-13(24)8-12-23-9-3-4-10-23/h6-7,13H,1-5,8-12H2,(H,22,25)
• InChIKey: UAQUJZUSKAPTGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-6-(trifluoromethyl)pyridin-2-ol
• IUPAC传统名: 3-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-6-(trifluoromethyl)pyridin-2-ol
• 别名: 3-({2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)-6-(trifluoromethyl)-2-pyridinol

理论计算性质

JChem

• Acid pKa: 9.812974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32584077
• LogD (pH = 7.4): 1.7492347
• Log P: 3.0903623
• 摩尔折射率: 92.9067 cm^3
• 极化性: 34.339264 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 2.7
• LOG S: -4.21
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5