1-ethyl-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 724686
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: c1(C(=O)N(CC2CN(CCc3c(C)cccc3)CCC2)C)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C24H33N3O2/c1-4-27-15-12-22(16-23(27)28)24(29)25(3)17-20-9-7-13-26(18-20)14-11-21-10-6-5-8-19(21)2/h5-6,8,10,12,15-16,20H,4,7,9,11,13-14,17-18H2,1-3H3
• InChIKey: KBUWQBACNOFOJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6253141
• LogD (pH = 7.4): 0.7437383
• Log P: 2.7283287
• 摩尔折射率: 119.8845 cm^3
• 极化性: 45.331726 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.18
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 7