2-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}benzoic acid

• ChemBase编号: 608095
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1C(CC(N(Cc2c(C(=O)O)cccc2)C)CC1(C)C)(C)C
• Canonical SMILES: CN(C1CC(C)(C)NC(C1)(C)C)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C18H28N2O2/c1-17(2)10-14(11-18(3,4)19-17)20(5)12-13-8-6-7-9-15(13)16(21)22/h6-9,14,19H,10-12H2,1-5H3,(H,21,22)
• InChIKey: OCLOIASYZAHPOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}benzoic acid
• IUPAC传统名: 2-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}benzoic acid
• 别名: 2-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3039236
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4870198
• LogD (pH = 7.4): -0.71886444
• Log P: 0.025957836
• 摩尔折射率: 90.1273 cm^3
• 极化性: 35.233776 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.92
• LOG S: -4.77
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4