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

• ChemBase编号: 429352
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: C(NC(CO)CO)(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: OCC(NC(c1ccncc1)c1ccc(cc1)C)CO
• InChI: InChI=1S/C16H20N2O2/c1-12-2-4-13(5-3-12)16(18-15(10-19)11-20)14-6-8-17-9-7-14/h2-9,15-16,18-20H,10-11H2,1H3
• InChIKey: RJUQXWVYOYYWBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.744326
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0228212
• LogD (pH = 7.4): 0.6983758
• Log P: 1.2911469
• 摩尔折射率: 78.7279 cm^3
• 极化性: 30.913809 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: 1.11
• LOG S: 0.17
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6