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

• ChemBase编号: 430960
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NC1CCN(Cc2cc(c(cc2)F)F)CC1
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NC1CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H21F2N3O2/c1-23-12-14(3-5-18(23)25)19(26)22-15-6-8-24(9-7-15)11-13-2-4-16(20)17(21)10-13/h2-5,10,12,15H,6-9,11H2,1H3,(H,22,26)
• InChIKey: WXPQIWMBNOXEAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-[1-(3,4-difluorobenzyl)piperidin-4-yl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.354278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6060363
• LogD (pH = 7.4): 0.90299463
• Log P: 1.1290084
• 摩尔折射率: 96.1566 cm^3
• 极化性: 35.651115 Å^3
• 极化表面积: 52.65 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: 0.63
• LOG S: -2.37
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4