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

• ChemBase编号: 448272
• 分子式: C19H20F2N2O2
• 平均质量: 346.3711064
• 单一同位素质量: 346.14928433
• SMILES: C(=O)(c1ncccc1O)N1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Oc1cccnc1C(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C19H20F2N2O2/c20-15-5-1-6-16(21)14(15)9-8-13-4-3-11-23(12-13)19(25)18-17(24)7-2-10-22-18/h1-2,5-7,10,13,24H,3-4,8-9,11-12H2
• InChIKey: PAFUSERXVRJWBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.523165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3054805
• LogD (pH = 7.4): 4.072938
• Log P: 4.309535
• 摩尔折射率: 90.7252 cm^3
• 极化性: 33.949223 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: 3.82
• LOG S: -4.99
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4