4-{[(1-hydroxybutan-2-yl)(pyridin-2-ylmethyl)amino]methyl}benzoic acid

• ChemBase编号: 790382
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: N(Cc1ncccc1)(Cc1ccc(C(=O)O)cc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1ccccn1)Cc1ccc(cc1)C(=O)O)CO
• InChI: InChI=1S/C18H22N2O3/c1-2-17(13-21)20(12-16-5-3-4-10-19-16)11-14-6-8-15(9-7-14)18(22)23/h3-10,17,21H,2,11-13H2,1H3,(H,22,23)
• InChIKey: WVSYDLDWPLORFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1-hydroxybutan-2-yl)(pyridin-2-ylmethyl)amino]methyl}benzoic acid
• IUPAC传统名: 4-{[(1-hydroxybutan-2-yl)(pyridin-2-ylmethyl)amino]methyl}benzoic acid
• 别名: 4-{[[1-(hydroxymethyl)propyl](pyridin-2-ylmethyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6776485
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.27515703
• LogD (pH = 7.4): -0.41892168
• Log P: -0.27666053
• 摩尔折射率: 89.0255 cm^3
• 极化性: 34.534286 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.26
• LOG S: -2.12
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8