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

• ChemBase编号: 516018
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1CCCCC1)C(=O)NCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C1CC1
• InChI: InChI=1S/C24H36N4O3/c1-27-11-5-8-18(14-27)13-26-24(31)21-16-28(19-9-10-19)15-20(22(21)29)23(30)25-12-17-6-3-2-4-7-17/h15-19H,2-14H2,1H3,(H,25,30)(H,26,31)
• InChIKey: FOUDMGDPYKSYQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.008525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.92460126
• LogD (pH = 7.4): 0.84818995
• Log P: 1.7735641
• 摩尔折射率: 121.624 cm^3
• 极化性: 46.694237 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 1.03
• LOG S: -5.18
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 7