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

• ChemBase编号: 563630
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1(C(=O)N(C2CN(Cc3c(F)cccc3)CCC2)C)c(=O)[nH]c(cc1C)C
• Canonical SMILES: CN(C(=O)c1c(C)cc([nH]c1=O)C)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C21H26FN3O2/c1-14-11-15(2)23-20(26)19(14)21(27)24(3)17-8-6-10-25(13-17)12-16-7-4-5-9-18(16)22/h4-5,7,9,11,17H,6,8,10,12-13H2,1-3H3,(H,23,26)
• InChIKey: HJNYOQJWECZJRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.03408
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.049178302
• LogD (pH = 7.4): 1.6867554
• Log P: 2.0413325
• 摩尔折射率: 105.8956 cm^3
• 极化性: 39.61117 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: 1.69
• LOG S: -3.35
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4