N-(2,3-dihydro-1H-inden-4-yl)-3-(thiophene-2-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 772871
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: C(=O)(N1CC(C(=O)c2sccc2)CCC1)Nc1c2c(CCC2)ccc1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccs1)Nc1cccc2c1CCC2
• InChI: InChI=1S/C20H22N2O2S/c23-19(18-10-4-12-25-18)15-7-3-11-22(13-15)20(24)21-17-9-2-6-14-5-1-8-16(14)17/h2,4,6,9-10,12,15H,1,3,5,7-8,11,13H2,(H,21,24)
• InChIKey: ASYIPDISVJEAPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-4-yl)-3-(thiophene-2-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-4-yl)-3-(thiophene-2-carbonyl)piperidine-1-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-4-yl)-3-(2-thienylcarbonyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.504025
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2285867
• LogD (pH = 7.4): 4.2285867
• Log P: 4.2285867
• 摩尔折射率: 101.2072 cm^3
• 极化性: 37.781734 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.81
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3