4-methyl-N-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 684896
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C1(=O)N(CCN1C)c1ccc(NC(=O)N2CC=C(CC2)C)cc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)Nc1ccc(cc1)N1CCN(C1=O)C
• InChI: InChI=1S/C17H22N4O2/c1-13-7-9-20(10-8-13)16(22)18-14-3-5-15(6-4-14)21-12-11-19(2)17(21)23/h3-7H,8-12H2,1-2H3,(H,18,22)
• InChIKey: LXXYQJIWMDCATI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: 4-methyl-N-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: 4-methyl-N-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.463811
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2565341
• LogD (pH = 7.4): 1.2565337
• Log P: 1.2565341
• 摩尔折射率: 91.2577 cm^3
• 极化性: 33.555832 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.88
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2