N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-2-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 644019
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: C(=O)(N1C(CCc2sccc2)CCCC1)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)NC(=O)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C20H23N3O2S/c24-19-13-14-12-15(6-9-18(14)22-19)21-20(25)23-10-2-1-4-16(23)7-8-17-5-3-11-26-17/h3,5-6,9,11-12,16H,1-2,4,7-8,10,13H2,(H,21,25)(H,22,24)
• InChIKey: LHCUGKBZKRBAOL-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-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-oxo-1,3-dihydroindol-5-yl)-2-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-2-[2-(2-thienyl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.96915
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7042847
• LogD (pH = 7.4): 3.7042835
• Log P: 3.7042847
• 摩尔折射率: 105.7427 cm^3
• 极化性: 39.064728 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.14
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4