N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-2-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 668812
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)NC(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C19H20N4O2/c24-18-11-14-10-15(6-7-16(14)22-18)21-19(25)23-9-2-1-5-17(23)13-4-3-8-20-12-13/h3-4,6-8,10,12,17H,1-2,5,9,11H2,(H,21,25)(H,22,24)
• InChIKey: BYJZCVCJRAKCKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-2-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-oxo-1,3-dihydroindol-5-yl)-2-(pyridin-3-yl)piperidine-1-carboxamide
• 别名: N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-2-pyridin-3-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.95889
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.771946
• LogD (pH = 7.4): 1.8395474
• Log P: 1.8405011
• 摩尔折射率: 97.1859 cm^3
• 极化性: 35.8232 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 0.52
• LOG S: -0.8
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 2