N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 584838
• 分子式: C20H23F2N3O2
• 平均质量: 375.4123264
• 单一同位素质量: 375.17583343
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC1CCN(Cc2cc(cc(c2)F)F)CC1
• Canonical SMILES: Fc1cc(CN2CCC(CC2)NC(=O)c2c(C)cc([nH]c2=O)C)cc(c1)F
• InChI: InChI=1S/C20H23F2N3O2/c1-12-7-13(2)23-19(26)18(12)20(27)24-17-3-5-25(6-4-17)11-14-8-15(21)10-16(22)9-14/h7-10,17H,3-6,11H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: NQSUQCFQJORFND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[1-(3,5-difluorobenzyl)-4-piperidinyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034408
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.20379205
• LogD (pH = 7.4): 1.2885114
• Log P: 1.5029556
• 摩尔折射率: 101.4361 cm^3
• 极化性: 37.483047 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.58
• LOG S: -3.29
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4