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

• ChemBase编号: 355567
• 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)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NCc1ccco1
• InChI: InChI=1S/C22H29N3O4/c1-15(2)12-24-13-18(21(27)23-11-17-5-4-10-29-17)20(26)19(14-24)22(28)25-8-6-16(3)7-9-25/h4-5,10,13-16H,6-9,11-12H2,1-3H3,(H,23,27)
• InChIKey: HGSUSUDLRPKMDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.136656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0548363
• LogD (pH = 7.4): 2.0548363
• Log P: 2.054837
• 摩尔折射率: 110.8325 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -5.26
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 5