N-[3-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 780247
• 分子式: C24H24F2N4O
• 平均质量: 422.4703664
• 单一同位素质量: 422.19181785
• SMILES: C(=O)(c1cnccc1)Nc1cc(N2CCC(NCc3c(c(F)ccc3)F)CC2)ccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1cccc(c1)N1CCC(CC1)NCc1cccc(c1F)F
• InChI: InChI=1S/C24H24F2N4O/c25-22-8-1-4-17(23(22)26)16-28-19-9-12-30(13-10-19)21-7-2-6-20(14-21)29-24(31)18-5-3-11-27-15-18/h1-8,11,14-15,19,28H,9-10,12-13,16H2,(H,29,31)
• InChIKey: JNILDEDZPKHZKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: N-[3-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)phenyl]pyridine-3-carboxamide
• 别名: N-(3-{4-[(2,3-difluorobenzyl)amino]-1-piperidinyl}phenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.693337
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6435876
• LogD (pH = 7.4): 2.219638
• Log P: 3.6091373
• 摩尔折射率: 119.065 cm^3
• 极化性: 43.933567 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.66
• LOG S: -6.39
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6