{[2-(piperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]methyl}(thiophen-3-ylmethyl)amine

• ChemBase编号: 324751
• 分子式: C20H26N2S
• 平均质量: 326.49884
• 单一同位素质量: 326.18166984
• SMILES: C1(N2CCCCC2)(Cc2c(C1)cccc2)CNCc1cscc1
• Canonical SMILES: C1CCN(CC1)C1(CNCc2ccsc2)Cc2c(C1)cccc2
• InChI: InChI=1S/C20H26N2S/c1-4-9-22(10-5-1)20(16-21-14-17-8-11-23-15-17)12-18-6-2-3-7-19(18)13-20/h2-3,6-8,11,15,21H,1,4-5,9-10,12-14,16H2
• InChIKey: NBDODBGEZOGNTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(piperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]methyl}(thiophen-3-ylmethyl)amine
• IUPAC传统名: {[2-(piperidin-1-yl)-1,3-dihydroinden-2-yl]methyl}(thiophen-3-ylmethyl)amine
• 别名: 1-[2-(1-piperidinyl)-2,3-dihydro-1H-inden-2-yl]-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.53617495
• LogD (pH = 7.4): 1.9409641
• Log P: 4.217606
• 摩尔折射率: 98.8099 cm^3
• 极化性: 38.450336 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.49
• LOG S: -3.89
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 5