N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 562761
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: c1(c(cc2c(c1)CCC2)OC)CNC(=O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C23H28N2O2/c1-27-22-13-19-5-2-4-18(19)12-21(22)15-25-23(26)17-9-7-16(8-10-17)20-6-3-11-24-14-20/h7-10,12-13,20,24H,2-6,11,14-15H2,1H3,(H,25,26)
• InChIKey: WVZJAJYIGGOFIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(piperidin-3-yl)benzamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• 摩尔折射率: 109.3341 cm^3
• 极化性: 41.68234 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.067871
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5866942
• LogD (pH = 7.4): 1.2981614
• Log P: 3.8050683

Provided by Chembridge

• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 4.31
• LOG S: -5.54