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

• ChemBase编号: 751408
• 分子式: C19H20F2N2O2
• 平均质量: 346.3711064
• 单一同位素质量: 346.14928433
• SMILES: C(=O)(N1CC(CCc2c(F)cccc2F)CCC1)c1c(nccc1)O
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)C(=O)c1cccnc1O)F
• InChI: InChI=1S/C19H20F2N2O2/c20-16-6-1-7-17(21)14(16)9-8-13-4-3-11-23(12-13)19(25)15-5-2-10-22-18(15)24/h1-2,5-7,10,13H,3-4,8-9,11-12H2,(H,22,24)
• InChIKey: PZKYNLSFVWDRLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.017829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5181103
• LogD (pH = 7.4): 4.517111
• Log P: 4.518142
• 摩尔折射率: 91.4107 cm^3
• 极化性: 33.947186 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: 2.25
• LOG S: -3.65
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4