5-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}pyridine-2,4-diol

• ChemBase编号: 449302
• 分子式: C19H20F2N2O3
• 平均质量: 362.3705064
• 单一同位素质量: 362.14419895
• SMILES: C(=O)(c1c(cc(nc1)O)O)N1CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H20F2N2O3/c20-15-6-5-12(8-16(15)21)3-4-13-2-1-7-23(11-13)19(26)14-10-22-18(25)9-17(14)24/h5-6,8-10,13H,1-4,7,11H2,(H2,22,24,25)
• InChIKey: WPHAIGUXIVDENY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}pyridine-2,4-diol
• IUPAC传统名: 5-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}pyridine-2,4-diol
• 别名: 5-({3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2,4-pyridinediol

理论计算性质

JChem

• Acid pKa: 8.80544
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2143636
• LogD (pH = 7.4): 4.198204
• Log P: 4.2145767
• 摩尔折射率: 93.3916 cm^3
• 极化性: 34.59775 Å^3
• 极化表面积: 73.66 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: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.25
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4