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

• ChemBase编号: 725078
• 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)C1CCCCC1)C(=O)NCC1CN(CCC1)C)C(=O)NC(C)(C)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C24H38N4O3/c1-24(2,3)26-23(31)20-16-28(18-10-6-5-7-11-18)15-19(21(20)29)22(30)25-13-17-9-8-12-27(4)14-17/h15-18H,5-14H2,1-4H3,(H,25,30)(H,26,31)
• InChIKey: FLXKNKBMMNQVGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.047396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.65121883
• LogD (pH = 7.4): 1.1215724
• Log P: 2.0469465
• 摩尔折射率: 123.4876 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -5.63
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 6