N-cyclohexyl-4-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}piperidine-1-carboxamide

• ChemBase编号: 480007
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)c2c(C1)nccc2)C1CCN(C(=O)NC2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1Cc2c(C1=O)cccn2)NC1CCCCC1
• InChI: InChI=1S/C19H26N4O2/c24-18-16-7-4-10-20-17(16)13-23(18)15-8-11-22(12-9-15)19(25)21-14-5-2-1-3-6-14/h4,7,10,14-15H,1-3,5-6,8-9,11-13H2,(H,21,25)
• InChIKey: LVCABDAYMPBBRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-4-{5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl}piperidine-1-carboxamide
• 别名: N-cyclohexyl-4-(5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.908948
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.82877964
• LogD (pH = 7.4): 0.829359
• Log P: 0.8293665
• 摩尔折射率: 95.1152 cm^3
• 极化性: 36.375404 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.74
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2