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

• ChemBase编号: 345693
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(CC(=O)O)CCOC)CCC1
• Canonical SMILES: COCCN(CC(=O)O)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H30N2O3/c1-25-10-9-21(15-20(23)24)13-16-5-4-8-22(14-16)19-11-17-6-2-3-7-18(17)12-19/h2-3,6-7,16,19H,4-5,8-15H2,1H3,(H,23,24)
• InChIKey: VGWOSEGFMYHTGD-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)acetic acid
• IUPAC传统名: ({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)acetic acid
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)glycine

理论计算性质

JChem

• Acid pKa: 1.8349913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0567546
• LogD (pH = 7.4): -1.2863842
• Log P: -0.53617626
• 摩尔折射率: 99.6339 cm^3
• 极化性: 38.7509 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -5.74
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8