5-(2-ethylpiperidine-1-carbonyl)-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 748864
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: c1(C(=O)N2C(CC)CCCC2)c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)N1CCCCC1CC
• InChI: InChI=1S/C23H29N3O4/c1-4-11-24-22(28)19-14-25(13-18-10-9-16(3)30-18)15-20(21(19)27)23(29)26-12-7-6-8-17(26)5-2/h4,9-10,14-15,17H,1,5-8,11-13H2,2-3H3,(H,24,28)
• InChIKey: HLFGHYCXBTXNKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethylpiperidine-1-carbonyl)-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(2-ethylpiperidine-1-carbonyl)-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-5-[(2-ethyl-1-piperidinyl)carbonyl]-1-[(5-methyl-2-furyl)methyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.950167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3934216
• LogD (pH = 7.4): 2.393423
• Log P: 2.393423
• 摩尔折射率: 115.7949 cm^3
• 极化性: 43.566742 Å^3
• 极化表面积: 82.86 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -5.73
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 6