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

• ChemBase编号: 461823
• 分子式: C19H20F2N2O2
• 平均质量: 346.3711064
• 单一同位素质量: 346.14928433
• SMILES: N1(C(=O)c2ncc(cc2)O)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Oc1ccc(nc1)C(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C19H20F2N2O2/c20-16-4-1-5-17(21)15(16)8-6-13-3-2-10-23(12-13)19(25)18-9-7-14(24)11-22-18/h1,4-5,7,9,11,13,24H,2-3,6,8,10,12H2
• InChIKey: UKKVPJHZKSNVJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8232603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6575038
• LogD (pH = 7.4): 3.5237308
• Log P: 3.659535
• 摩尔折射率: 90.7252 cm^3
• 极化性: 33.947166 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.67
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4