3-({methyl[(2-methylpyridin-4-yl)methyl]amino}methyl)benzoic acid

• ChemBase编号: 671491
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: C(=O)(c1cc(CN(Cc2cc(ncc2)C)C)ccc1)O
• Canonical SMILES: CN(Cc1ccnc(c1)C)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H18N2O2/c1-12-8-14(6-7-17-12)11-18(2)10-13-4-3-5-15(9-13)16(19)20/h3-9H,10-11H2,1-2H3,(H,19,20)
• InChIKey: XCLAEIBKDILZEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({methyl[(2-methylpyridin-4-yl)methyl]amino}methyl)benzoic acid
• IUPAC传统名: 3-({methyl[(2-methylpyridin-4-yl)methyl]amino}methyl)benzoic acid
• 别名: 3-({methyl[(2-methylpyridin-4-yl)methyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.511082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5256393
• LogD (pH = 7.4): -0.5498921
• Log P: -0.5138193
• 摩尔折射率: 78.9041 cm^3
• 极化性: 30.154724 Å^3
• 极化表面积: 53.43 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: 2.49
• LOG S: -2.0
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5