N3-(1-benzylpiperidin-4-yl)-1-(butan-2-yl)-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 536722
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC=C)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCC(n1cc(C(=O)NC2CCN(CC2)Cc2ccccc2)c(=O)c(c1)C(=O)NCC=C)C
• InChI: InChI=1S/C26H34N4O3/c1-4-13-27-25(32)22-17-30(19(3)5-2)18-23(24(22)31)26(33)28-21-11-14-29(15-12-21)16-20-9-7-6-8-10-20/h4,6-10,17-19,21H,1,5,11-16H2,2-3H3,(H,27,32)(H,28,33)
• InChIKey: UJPQKEMLJOTJRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(1-benzylpiperidin-4-yl)-1-(butan-2-yl)-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(1-benzylpiperidin-4-yl)-4-oxo-N5-(prop-2-en-1-yl)-1-(sec-butyl)pyridine-3,5-dicarboxamide
• 别名: N-allyl-N'-(1-benzyl-4-piperidinyl)-1-sec-butyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.031746
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.019538416
• LogD (pH = 7.4): 1.7780868
• Log P: 2.443187
• 摩尔折射率: 131.4153 cm^3
• 极化性: 50.12788 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -5.46
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 8