2-{[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]amino}propane-1,3-diol

• ChemBase编号: 779908
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: C(c1cc(c(cc1)C)C)(NC(CO)CO)c1cnccc1
• Canonical SMILES: OCC(NC(c1ccc(c(c1)C)C)c1cccnc1)CO
• InChI: InChI=1S/C17H22N2O2/c1-12-5-6-14(8-13(12)2)17(19-16(10-20)11-21)15-4-3-7-18-9-15/h3-9,16-17,19-21H,10-11H2,1-2H3
• InChIKey: BGOOSOYTBDRCFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]amino}propane-1,3-diol
• IUPAC传统名: 2-{[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]amino}propane-1,3-diol
• 别名: 2-{[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]amino}propane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.744327
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.44783983
• LogD (pH = 7.4): 1.2627426
• Log P: 1.8045682
• 摩尔折射率: 83.7691 cm^3
• 极化性: 32.679455 Å^3
• 极化表面积: 65.38 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: 3
• Log P: 1.56
• LOG S: -0.31
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6