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

• ChemBase编号: 549884
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)CC)cn(c(=O)cc1)C
• Canonical SMILES: CCN(C(=O)c1ccc(=O)n(c1)C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C24H33N3O2/c1-4-27(24(29)22-9-10-23(28)25(3)18-22)17-20-11-14-26(15-12-20)16-13-21-8-6-5-7-19(21)2/h5-10,18,20H,4,11-17H2,1-3H3
• InChIKey: ZUECTSJPXGYMNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6329033
• LogD (pH = 7.4): 0.8060057
• Log P: 2.6867719
• 摩尔折射率: 119.9833 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: 2.49
• LOG S: -4.21
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 7