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

• ChemBase编号: 441736
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(=O)cc(C(=O)NCC(N2CCCCC2)c2cnccc2)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C20H26N4O2/c1-2-23-12-8-16(13-19(23)25)20(26)22-15-18(17-7-6-9-21-14-17)24-10-4-3-5-11-24/h6-9,12-14,18H,2-5,10-11,15H2,1H3,(H,22,26)
• InChIKey: OPUNMWBAAYASJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.395772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4027244
• LogD (pH = 7.4): 0.33058655
• Log P: 0.8847117
• 摩尔折射率: 102.6957 cm^3
• 极化性: 39.051884 Å^3
• 极化表面积: 65.54 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -0.85
• 极化表面积: 67.23 Å^2