N-(furan-2-ylmethyl)-5-(3-methylpiperidine-1-carbonyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 333213
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1occc1)C(=O)N1CC(CCC1)C
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2ccco2)c(=O)c(c1)C(=O)N1CCCC(C1)C)C
• InChI: InChI=1S/C22H29N3O4/c1-15(2)11-24-13-18(21(27)23-10-17-7-5-9-29-17)20(26)19(14-24)22(28)25-8-4-6-16(3)12-25/h5,7,9,13-16H,4,6,8,10-12H2,1-3H3,(H,23,27)
• InChIKey: BVKAHJQRYSGWPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-5-(3-methylpiperidine-1-carbonyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-5-(3-methylpiperidine-1-carbonyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: N-(2-furylmethyl)-1-isobutyl-5-[(3-methyl-1-piperidinyl)carbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.13279
• Log P: 2.1327906
• 摩尔折射率: 110.7555 cm^3
• 极化性: 42.049747 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.253786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1327896

Provided by Chembridge

• Log P: 1.33
• LOG S: -5.04
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1