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

• ChemBase编号: 770846
• 分子式: C20H23F2N3O2
• 平均质量: 375.4123264
• 单一同位素质量: 375.17583343
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)NC1CCN(Cc2cc(cc(c2)F)F)CC1
• Canonical SMILES: Fc1cc(CN2CCC(CC2)NC(=O)c2ccc(n(c2=O)C)C)cc(c1)F
• InChI: InChI=1S/C20H23F2N3O2/c1-13-3-4-18(20(27)24(13)2)19(26)23-17-5-7-25(8-6-17)12-14-9-15(21)11-16(22)10-14/h3-4,9-11,17H,5-8,12H2,1-2H3,(H,23,26)
• InChIKey: AFTDRAXWBXPRPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.960028
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.223479
• LogD (pH = 7.4): 1.2689126
• Log P: 1.4832703
• 摩尔折射率: 102.0508 cm^3
• 极化性: 37.483047 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: 1.34
• LOG S: -3.08
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4