N3-(1-benzylpiperidin-4-yl)-N5-ethyl-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 743144
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C25H34N4O3/c1-4-26-24(31)21-16-29(14-18(2)3)17-22(23(21)30)25(32)27-20-10-12-28(13-11-20)15-19-8-6-5-7-9-19/h5-9,16-18,20H,4,10-15H2,1-3H3,(H,26,31)(H,27,32)
• InChIKey: HGCKFVQIHHIMHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(1-benzylpiperidin-4-yl)-N5-ethyl-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(1-benzylpiperidin-4-yl)-N5-ethyl-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(1-benzyl-4-piperidinyl)-N'-ethyl-1-isobutyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.106009
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4065056
• LogD (pH = 7.4): 1.3520427
• Log P: 2.017143
• 摩尔折射率: 127.054 cm^3
• 极化性: 48.52775 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 1.16
• LOG S: -5.08
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 6