{[2-(piperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]methyl}(pyridin-4-ylmethyl)amine

• ChemBase编号: 767156
• 分子式: C21H27N3
• 平均质量: 321.45918
• 单一同位素质量: 321.22049788
• SMILES: C1(N2CCCCC2)(Cc2c(C1)cccc2)CNCc1ccncc1
• Canonical SMILES: C1CCN(CC1)C1(CNCc2ccncc2)Cc2c(C1)cccc2
• InChI: InChI=1S/C21H27N3/c1-4-12-24(13-5-1)21(14-19-6-2-3-7-20(19)15-21)17-23-16-18-8-10-22-11-9-18/h2-3,6-11,23H,1,4-5,12-17H2
• InChIKey: ZIIOYCLGFLTBRA-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}(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[2-(piperidin-1-yl)-1,3-dihydroinden-2-yl]methyl}(pyridin-4-ylmethyl)amine
• 别名: 1-[2-(1-piperidinyl)-2,3-dihydro-1H-inden-2-yl]-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4816649
• LogD (pH = 7.4): 0.9500234
• Log P: 3.2194915
• 摩尔折射率: 99.5472 cm^3
• 极化性: 38.93233 Å^3
• 极化表面积: 28.16 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: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.25
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 5