3,5-dimethoxy-2-({methyl[(1-methylpiperidin-3-yl)methyl]amino}methyl)benzoic acid

• ChemBase编号: 825750
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN(CC1CN(CCC1)C)C
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN(CC1CCCN(C1)C)C
• InChI: InChI=1S/C18H28N2O4/c1-19-7-5-6-13(10-19)11-20(2)12-16-15(18(21)22)8-14(23-3)9-17(16)24-4/h8-9,13H,5-7,10-12H2,1-4H3,(H,21,22)
• InChIKey: CLSULVSAIPNZJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-2-({methyl[(1-methylpiperidin-3-yl)methyl]amino}methyl)benzoic acid
• IUPAC传统名: 3,5-dimethoxy-2-({methyl[(1-methylpiperidin-3-yl)methyl]amino}methyl)benzoic acid
• 别名: 3,5-dimethoxy-2-({methyl[(1-methylpiperidin-3-yl)methyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 2.7989776
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5700014
• LogD (pH = 7.4): -1.1292454
• Log P: -1.0055364
• 摩尔折射率: 94.9536 cm^3
• 极化性: 36.58723 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.88
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7