N-cyclohexyl-1-cyclopropyl-4-oxo-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 712853
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1
• InChI: InChI=1S/C26H32N4O3/c31-24-21(25(32)28-19-8-2-1-3-9-19)16-29(20-11-12-20)17-22(24)26(33)30-14-5-4-10-23(30)18-7-6-13-27-15-18/h6-7,13,15-17,19-20,23H,1-5,8-12,14H2,(H,28,32)
• InChIKey: RMTAUXVCFPUSIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-cyclopropyl-4-oxo-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-1-cyclopropyl-4-oxo-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]pyridine-3-carboxamide
• 别名: N-cyclohexyl-1-cyclopropyl-4-oxo-5-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.047005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5016098
• LogD (pH = 7.4): 2.5692449
• Log P: 2.5701976
• 摩尔折射率: 125.8875 cm^3
• 极化性: 48.334614 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -5.85
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5