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

• ChemBase编号: 399031
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: N1(C(CN(Cc2c(C(=O)O)cccc2)C)CCCC1)C
• Canonical SMILES: CN(Cc1ccccc1C(=O)O)CC1CCCCN1C
• InChI: InChI=1S/C16H24N2O2/c1-17(12-14-8-5-6-10-18(14)2)11-13-7-3-4-9-15(13)16(19)20/h3-4,7,9,14H,5-6,8,10-12H2,1-2H3,(H,19,20)
• InChIKey: WZEUKZQTOWIHSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1624076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6274858
• LogD (pH = 7.4): -0.23962934
• Log P: -0.23957483
• 摩尔折射率: 81.6882 cm^3
• 极化性: 31.54663 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.53
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5