N-(1-benzylpyrrolidin-3-yl)-1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 626437
• 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)C1CCCC1)C(=O)NC1CN(Cc2ccccc2)CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C28H36N4O3/c33-26-24(27(34)29-22-13-16-30(18-22)17-21-9-3-1-4-10-21)19-32(23-11-5-6-12-23)20-25(26)28(35)31-14-7-2-8-15-31/h1,3-4,9-10,19-20,22-23H,2,5-8,11-18H2,(H,29,34)
• InChIKey: MYNGOHSPFLAYLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpyrrolidin-3-yl)-1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-benzylpyrrolidin-3-yl)-1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: N-(1-benzyl-3-pyrrolidinyl)-1-cyclopentyl-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.278861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72001076
• LogD (pH = 7.4): 2.3863926
• Log P: 2.7848163
• 摩尔折射率: 137.1477 cm^3
• 极化性: 52.595654 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 1.85
• LOG S: -5.62
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6