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

• ChemBase编号: 565426
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: c1(c(=O)c(cn(c1)CCc1ccc(cc1)OC)C(=O)NCc1oc(cc1)C)C(=O)N1CCC(CC1)C
• Canonical SMILES: COc1ccc(cc1)CCn1cc(C(=O)NCc2ccc(o2)C)c(=O)c(c1)C(=O)N1CCC(CC1)C
• InChI: InChI=1S/C28H33N3O5/c1-19-10-14-31(15-11-19)28(34)25-18-30(13-12-21-5-8-22(35-3)9-6-21)17-24(26(25)32)27(33)29-16-23-7-4-20(2)36-23/h4-9,17-19H,10-16H2,1-3H3,(H,29,33)
• InChIKey: HUEHPBIWOULECM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8655574
• LogD (pH = 7.4): 2.8655574
• Log P: 2.8655581
• 摩尔折射率: 138.0688 cm^3
• 极化性: 52.157955 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: -7.06
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 7