4-{2-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase编号: 786878
• 分子式: C19H20F2N2O2
• 平均质量: 346.3711064
• 单一同位素质量: 346.14928433
• SMILES: C(=O)(c1ncc(cc1F)F)N1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C19H20F2N2O2/c20-14-11-17(21)18(22-12-14)19(25)23-10-2-1-3-15(23)7-4-13-5-8-16(24)9-6-13/h5-6,8-9,11-12,15,24H,1-4,7,10H2
• InChIKey: HYHNWJVMMIMRMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC传统名: 4-{2-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-2-yl]ethyl}phenol
• 别名: 4-(2-{1-[(3,5-difluoro-2-pyridinyl)carbonyl]-2-piperidinyl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.505603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7890482
• LogD (pH = 7.4): 3.7857184
• Log P: 3.7890909
• 摩尔折射率: 90.5954 cm^3
• 极化性: 34.017673 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: 2.2
• LOG S: -3.02
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4