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

• ChemBase编号: 327249
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)NC1CCN(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCC(CC1)NC(=O)c1c(=O)[nH]c(c(c1C)C)C
• InChI: InChI=1S/C21H26FN3O2/c1-13-14(2)19(20(26)23-15(13)3)21(27)24-18-8-10-25(11-9-18)12-16-4-6-17(22)7-5-16/h4-7,18H,8-12H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: LKOYZJIUPPCPFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-4,5,6-trimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[1-(4-fluorobenzyl)piperidin-4-yl]-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.286104
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.76540697
• LogD (pH = 7.4): 0.98434895
• Log P: 1.6036149
• 摩尔折射率: 105.5017 cm^3
• 极化性: 39.61132 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: 2.08
• LOG S: -3.69
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4