N3-(1-benzylpiperidin-4-yl)-N5-cyclohexyl-1-cyclopropyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 681213
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C28H36N4O3/c33-26-24(27(34)29-21-9-5-2-6-10-21)18-32(23-11-12-23)19-25(26)28(35)30-22-13-15-31(16-14-22)17-20-7-3-1-4-8-20/h1,3-4,7-8,18-19,21-23H,2,5-6,9-17H2,(H,29,34)(H,30,35)
• InChIKey: QBABNNIBWWYEBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.951906
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.25721806
• LogD (pH = 7.4): 2.0157666
• Log P: 2.680867
• 摩尔折射率: 136.7866 cm^3
• 极化性: 52.595654 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -6.31
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 7