4-(4,4-difluoropiperidin-1-yl)-N-(2-phenylpropyl)pyridine-2-carboxamide

• ChemBase编号: 679920
• 分子式: C20H23F2N3O
• 平均质量: 359.4129264
• 单一同位素质量: 359.18091881
• SMILES: N1(c2cc(C(=O)NCC(c3ccccc3)C)ncc2)CCC(CC1)(F)F
• Canonical SMILES: CC(c1ccccc1)CNC(=O)c1nccc(c1)N1CCC(CC1)(F)F
• InChI: InChI=1S/C20H23F2N3O/c1-15(16-5-3-2-4-6-16)14-24-19(26)18-13-17(7-10-23-18)25-11-8-20(21,22)9-12-25/h2-7,10,13,15H,8-9,11-12,14H2,1H3,(H,24,26)
• InChIKey: IKOFWVVFUDJZOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4,4-difluoropiperidin-1-yl)-N-(2-phenylpropyl)pyridine-2-carboxamide
• IUPAC传统名: 4-(4,4-difluoropiperidin-1-yl)-N-(2-phenylpropyl)pyridine-2-carboxamide
• 别名: 4-(4,4-difluoro-1-piperidinyl)-N-(2-phenylpropyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.578219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7068372
• LogD (pH = 7.4): 3.7707298
• Log P: 3.771615
• 摩尔折射率: 97.3746 cm^3
• 极化性: 36.41693 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.44
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5