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

• ChemBase编号: 346903
• 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)NCCCC)C(=O)N(CC1CN(CCC1)C)C
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)N(CC1CCCN(C1)C)C)C1CCCCC1
• InChI: InChI=1S/C25H40N4O3/c1-4-5-13-26-24(31)21-17-29(20-11-7-6-8-12-20)18-22(23(21)30)25(32)28(3)16-19-10-9-14-27(2)15-19/h17-20H,4-16H2,1-3H3,(H,26,31)
• InChIKey: GMXGFIMNNUKKBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-butyl-1-cyclohexyl-N3-methyl-N3-[(1-methylpiperidin-3-yl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-butyl-1-cyclohexyl-N3-methyl-N3-[(1-methylpiperidin-3-yl)methyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N'-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: 15.43509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14500815
• LogD (pH = 7.4): 1.6282899
• Log P: 2.540562
• 摩尔折射率: 128.4523 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -5.14
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6