4-({methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}methyl)benzoic acid

• ChemBase编号: 703923
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(CCN(Cc2ccc(C(=O)O)cc2)C)C(C)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C(=O)O)CCN1CCCCC1C
• InChI: InChI=1S/C17H26N2O2/c1-14-5-3-4-10-19(14)12-11-18(2)13-15-6-8-16(9-7-15)17(20)21/h6-9,14H,3-5,10-13H2,1-2H3,(H,20,21)
• InChIKey: ZTGVPUKCRUUZKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}methyl)benzoic acid
• IUPAC传统名: 4-({methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}methyl)benzoic acid
• 别名: 4-({methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5471442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15240528
• LogD (pH = 7.4): 0.121006444
• Log P: 0.120149136
• 摩尔折射率: 86.4368 cm^3
• 极化性: 33.389652 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.59
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6