3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]propanamide

• ChemBase编号: 737901
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c1-17-7-5-9-21(27)25(17)14-10-20(26)23-16-19(18-8-6-11-22-15-18)24-12-3-2-4-13-24/h5-9,11,15,19H,2-4,10,12-14,16H2,1H3,(H,23,26)
• InChIKey: GUBFPCBUSVWLNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]propanamide
• 别名: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.620528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2698729
• LogD (pH = 7.4): 0.46164778
• Log P: 1.0099186
• 摩尔折射率: 108.551 cm^3
• 极化性: 40.893272 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -1.12
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7