N-(1-ethylpiperidin-4-yl)-1-methyl-6-oxo-N-[2-(pyridin-2-yl)ethyl]-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 614084
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N(CCc2ncccc2)C2CCN(CC2)CC)cn(c(=O)cc1)C
• Canonical SMILES: CCN1CCC(CC1)N(C(=O)c1ccc(=O)n(c1)C)CCc1ccccn1
• InChI: InChI=1S/C21H28N4O2/c1-3-24-13-10-19(11-14-24)25(15-9-18-6-4-5-12-22-18)21(27)17-7-8-20(26)23(2)16-17/h4-8,12,16,19H,3,9-11,13-15H2,1-2H3
• InChIKey: LBFIAAJXPXVQCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethylpiperidin-4-yl)-1-methyl-6-oxo-N-[2-(pyridin-2-yl)ethyl]-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-ethylpiperidin-4-yl)-1-methyl-6-oxo-N-[2-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: N-(1-ethylpiperidin-4-yl)-1-methyl-6-oxo-N-(2-pyridin-2-ylethyl)-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5707097
• LogD (pH = 7.4): -0.8337224
• Log P: 0.52490073
• 摩尔折射率: 107.3894 cm^3
• 极化性: 40.89626 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.5
• LOG S: -1.01
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6