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

• ChemBase编号: 435228
• 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)C1CCCC1)C(=O)NCC)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NC1CCN(CC1)Cc1ccccc1)C1CCCC1
• InChI: InChI=1S/C26H34N4O3/c1-2-27-25(32)22-17-30(21-10-6-7-11-21)18-23(24(22)31)26(33)28-20-12-14-29(15-13-20)16-19-8-4-3-5-9-19/h3-5,8-9,17-18,20-21H,2,6-7,10-16H2,1H3,(H,27,32)(H,28,33)
• InChIKey: APZJOQOQQRPSDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.29610693
• LogD (pH = 7.4): 1.4624413
• Log P: 2.1275418
• 摩尔折射率: 129.723 cm^3
• 极化性: 49.641174 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: 1.17
• LOG S: -5.75
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 6