N-(furan-2-ylmethyl)-1-(2-methylpropyl)-4-oxo-5-[4-(propan-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 566823
• 分子式: C23H32N4O4
• 平均质量: 428.52458
• 单一同位素质量: 428.24235552
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1occc1)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCN(CC2)C(C)C)c(=O)c(c1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C23H32N4O4/c1-16(2)13-25-14-19(22(29)24-12-18-6-5-11-31-18)21(28)20(15-25)23(30)27-9-7-26(8-10-27)17(3)4/h5-6,11,14-17H,7-10,12-13H2,1-4H3,(H,24,29)
• InChIKey: IYSSVAJYPAGLRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-(2-methylpropyl)-4-oxo-5-[4-(propan-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-5-(4-isopropylpiperazine-1-carbonyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: N-(2-furylmethyl)-1-isobutyl-5-[(4-isopropyl-1-piperazinyl)carbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.103905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13846827
• LogD (pH = 7.4): 1.4221579
• Log P: 1.5379542
• 摩尔折射率: 119.3594 cm^3
• 极化性: 45.415184 Å^3
• 极化表面积: 86.1 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -3.42
• 极化表面积: 87.79 Å^2
• 可自由旋转的化学键: 5