methyl 2-hydroxy-5-{[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]methyl}benzoate

• ChemBase编号: 548882
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)OC)c(ccc(c1)CN(C1CCN(CC1)C)Cc1cnccc1)O
• Canonical SMILES: COC(=O)c1cc(ccc1O)CN(C1CCN(CC1)C)Cc1cccnc1
• InChI: InChI=1S/C21H27N3O3/c1-23-10-7-18(8-11-23)24(15-17-4-3-9-22-13-17)14-16-5-6-20(25)19(12-16)21(26)27-2/h3-6,9,12-13,18,25H,7-8,10-11,14-15H2,1-2H3
• InChIKey: NMELBZDXUSTOGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-hydroxy-5-{[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]methyl}benzoate
• IUPAC传统名: methyl 2-hydroxy-5-{[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]methyl}benzoate
• 别名: methyl 2-hydroxy-5-{[(1-methyl-4-piperidinyl)(3-pyridinylmethyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 9.844273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5599451
• LogD (pH = 7.4): 0.94798166
• Log P: 2.29221
• 摩尔折射率: 106.5137 cm^3
• 极化性: 41.09785 Å^3
• 极化表面积: 65.9 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: 2.97
• LOG S: -1.54
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7