1-(cyclohexylmethyl)-N3-[(1-methylpiperidin-3-yl)methyl]-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 608973
• 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)CC1CCCCC1)C(=O)NCC1CN(CCC1)C)C(=O)NC(C)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC(C)C
• InChI: InChI=1S/C24H38N4O3/c1-17(2)26-24(31)21-16-28(14-18-8-5-4-6-9-18)15-20(22(21)29)23(30)25-12-19-10-7-11-27(3)13-19/h15-19H,4-14H2,1-3H3,(H,25,30)(H,26,31)
• InChIKey: NHTQZQKYVFHVPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N3-[(1-methylpiperidin-3-yl)methyl]-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N3-isopropyl-N5-[(1-methylpiperidin-3-yl)methyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-(cyclohexylmethyl)-N-isopropyl-N'-[(1-methyl-3-piperidinyl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.11379
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6167827
• LogD (pH = 7.4): 1.1560084
• Log P: 2.0813825
• 摩尔折射率: 123.5802 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -5.22
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 6