N5-tert-butyl-1-cyclohexyl-N3-methyl-N3-[(1-methylpiperidin-3-yl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 830539
• 分子式: C25H40N4O3
• 平均质量: 444.6101
• 单一同位素质量: 444.31004116
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC(C)(C)C)C(=O)N(CC1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1)C
• InChI: InChI=1S/C25H40N4O3/c1-25(2,3)26-23(31)20-16-29(19-11-7-6-8-12-19)17-21(22(20)30)24(32)28(5)15-18-10-9-13-27(4)14-18/h16-19H,6-15H2,1-5H3,(H,26,31)
• InChIKey: SYBZYCPQGBJLOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.237837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41494757
• LogD (pH = 7.4): 1.3583505
• Log P: 2.2706225
• 摩尔折射率: 128.3843 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -4.92
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6