2-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)acetamide

• ChemBase编号: 639299
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(CC(=O)N)CCOC)CCC1
• Canonical SMILES: COCCN(CC(=O)N)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H31N3O2/c1-25-10-9-22(15-20(21)24)13-16-5-4-8-23(14-16)19-11-17-6-2-3-7-18(17)12-19/h2-3,6-7,16,19H,4-5,8-15H2,1H3,(H2,21,24)
• InChIKey: RUKRTVDHFBBCOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)acetamide
• IUPAC传统名: 2-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)acetamide
• 别名: N~2~-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N~2~-(2-methoxyethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 16.36334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8951151
• LogD (pH = 7.4): -1.2330904
• Log P: 1.4559882
• 摩尔折射率: 101.4561 cm^3
• 极化性: 39.45139 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.85
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 8