methyl 3-({methyl[1-(pyridin-4-yl)ethyl]amino}methyl)benzoate

• ChemBase编号: 532736
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: N(C(c1ccncc1)C)(Cc1cc(C(=O)OC)ccc1)C
• Canonical SMILES: COC(=O)c1cccc(c1)CN(C(c1ccncc1)C)C
• InChI: InChI=1S/C17H20N2O2/c1-13(15-7-9-18-10-8-15)19(2)12-14-5-4-6-16(11-14)17(20)21-3/h4-11,13H,12H2,1-3H3
• InChIKey: XLWHDRAJRGOFRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({methyl[1-(pyridin-4-yl)ethyl]amino}methyl)benzoate
• IUPAC传统名: methyl 3-({methyl[1-(pyridin-4-yl)ethyl]amino}methyl)benzoate
• 别名: methyl 3-{[methyl(1-pyridin-4-ylethyl)amino]methyl}benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29866502
• LogD (pH = 7.4): 2.0702763
• Log P: 2.8414953
• 摩尔折射率: 83.5005 cm^3
• 极化性: 32.332172 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -1.25
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6