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

• ChemBase编号: 428258
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: c1(C(=O)N2C(CC)CCCC2)c(=O)c(cn(c1)Cc1cc(OC)ccc1)C(=O)NCc1oc(cc1)C
• Canonical SMILES: CCC1CCCCN1C(=O)c1cn(Cc2cccc(c2)OC)cc(c1=O)C(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C28H33N3O5/c1-4-21-9-5-6-13-31(21)28(34)25-18-30(16-20-8-7-10-22(14-20)35-3)17-24(26(25)32)27(33)29-15-23-12-11-19(2)36-23/h7-8,10-12,14,17-18,21H,4-6,9,13,15-16H2,1-3H3,(H,29,33)
• InChIKey: VDCCAVOZUNXJHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1007595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2289739
• LogD (pH = 7.4): 3.2289743
• Log P: 3.2289753
• 摩尔折射率: 137.708 cm^3
• 极化性: 52.231316 Å^3
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -6.57
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 6