N3-butyl-1-cyclohexyl-N5-[2-methyl-2-(morpholin-4-yl)propyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 787404
• 分子式: C25H40N4O4
• 平均质量: 460.6095
• 单一同位素质量: 460.30495578
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCCC)C(=O)NCC(N1CCOCC1)(C)C
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)NCC(N1CCOCC1)(C)C)C1CCCCC1
• InChI: InChI=1S/C25H40N4O4/c1-4-5-11-26-23(31)20-16-28(19-9-7-6-8-10-19)17-21(22(20)30)24(32)27-18-25(2,3)29-12-14-33-15-13-29/h16-17,19H,4-15,18H2,1-3H3,(H,26,31)(H,27,32)
• InChIKey: MCPWOUJCQTXRBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-butyl-1-cyclohexyl-N5-[2-methyl-2-(morpholin-4-yl)propyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-butyl-1-cyclohexyl-N5-[2-methyl-2-(morpholin-4-yl)propyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N-butyl-1-cyclohexyl-N'-[2-methyl-2-(4-morpholinyl)propyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.068455
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6101717
• LogD (pH = 7.4): 2.2652555
• Log P: 2.285218
• 摩尔折射率: 129.5359 cm^3
• 极化性: 49.96298 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.06
• LOG S: -5.18
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 7