N-tert-butyl-5-(4-cyclopentylpiperazine-1-carbonyl)-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 446544
• 分子式: C25H40N4O3
• 平均质量: 444.6101
• 单一同位素质量: 444.31004116
• SMILES: c1(c(=O)c(C(=O)NC(C)(C)C)cn(c1)CCC(C)C)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: CC(CCn1cc(C(=O)N2CCN(CC2)C2CCCC2)c(=O)c(c1)C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C25H40N4O3/c1-18(2)10-11-27-16-20(23(31)26-25(3,4)5)22(30)21(17-27)24(32)29-14-12-28(13-15-29)19-8-6-7-9-19/h16-19H,6-15H2,1-5H3,(H,26,31)
• InChIKey: DSIODCVCOPGVFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-5-(4-cyclopentylpiperazine-1-carbonyl)-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-tert-butyl-5-(4-cyclopentylpiperazine-1-carbonyl)-1-(3-methylbutyl)-4-oxopyridine-3-carboxamide
• 别名: N-(tert-butyl)-5-[(4-cyclopentyl-1-piperazinyl)carbonyl]-1-(3-methylbutyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.250833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9265395
• LogD (pH = 7.4): 2.4871526
• Log P: 2.755128
• 摩尔折射率: 128.0853 cm^3
• 极化性: 49.25913 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -5.17
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6