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

• ChemBase编号: 727089
• 分子式: C16H22F3N3O2
• 平均质量: 345.3599896
• 单一同位素质量: 345.16641162
• SMILES: C(=O)(c1c(nc(C(F)(F)F)cc1)O)N1C(CCN(C)C)CCCC1
• Canonical SMILES: CN(CCC1CCCCN1C(=O)c1ccc(nc1O)C(F)(F)F)C
• InChI: InChI=1S/C16H22F3N3O2/c1-21(2)10-8-11-5-3-4-9-22(11)15(24)12-6-7-13(16(17,18)19)20-14(12)23/h6-7,11H,3-5,8-10H2,1-2H3,(H,20,23)
• InChIKey: ANQCCXBMEVZGAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.792986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.05846425
• LogD (pH = 7.4): 1.4031317
• Log P: 2.72472
• 摩尔折射率: 85.3657 cm^3
• 极化性: 31.409388 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: 2.0
• LOG S: -3.43
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5