2-(piperidin-1-yl)-N-[2-(thiophen-2-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 521381
• 分子式: C21H26N2OS
• 平均质量: 354.50894
• 单一同位素质量: 354.17658446
• SMILES: C1(N2CCCCC2)(Cc2c(C1)cccc2)C(=O)NCCc1sccc1
• Canonical SMILES: O=C(C1(Cc2c(C1)cccc2)N1CCCCC1)NCCc1cccs1
• InChI: InChI=1S/C21H26N2OS/c24-20(22-11-10-19-9-6-14-25-19)21(23-12-4-1-5-13-23)15-17-7-2-3-8-18(17)16-21/h2-3,6-9,14H,1,4-5,10-13,15-16H2,(H,22,24)
• InChIKey: NXFJSSQOZLKUDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-1-yl)-N-[2-(thiophen-2-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-(piperidin-1-yl)-N-[2-(thiophen-2-yl)ethyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-(1-piperidinyl)-N-[2-(2-thienyl)ethyl]-2-indanecarboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 4.04
• LOG S: -4.54
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2

JChem

• LogD (pH = 5.5): 1.4736098
• LogD (pH = 7.4): 3.2446632
• Log P: 4.202205
• 摩尔折射率: 103.6887 cm^3
• 极化性: 40.105816 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.508955
• 质子受体: 2
• 质子供体: 1