1-cyclopentyl-N3-(3-methylbutyl)-N5-[(1-methylpiperidin-3-yl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 360876
• 分子式: C24H38N4O3
• 平均质量: 430.58352
• 单一同位素质量: 430.2943911
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCC(C)C)C(=O)NCC1CN(CCC1)C
• Canonical SMILES: CC(CCNC(=O)c1cn(cc(c1=O)C(=O)NCC1CCCN(C1)C)C1CCCC1)C
• InChI: InChI=1S/C24H38N4O3/c1-17(2)10-11-25-23(30)20-15-28(19-8-4-5-9-19)16-21(22(20)29)24(31)26-13-18-7-6-12-27(3)14-18/h15-19H,4-14H2,1-3H3,(H,25,30)(H,26,31)
• InChIKey: IUOVEBZPIUZRJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N3-(3-methylbutyl)-N5-[(1-methylpiperidin-3-yl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-N3-(3-methylbutyl)-N5-[(1-methylpiperidin-3-yl)methyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclopentyl-N-(3-methylbutyl)-N'-[(1-methyl-3-piperidinyl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.069894
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.538829
• LogD (pH = 7.4): 1.2339622
• Log P: 2.1593363
• 摩尔折射率: 123.5032 cm^3
• 极化性: 47.419205 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -5.76
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 7