2-{[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]amino}propane-1,3-diol

• ChemBase编号: 725930
• 分子式: C20H34N2O4
• 平均质量: 366.49496
• 单一同位素质量: 366.25185758
• SMILES: N(CC(COc1cc(CNC(CO)CO)ccc1)O)(C1CCCCC1)C
• Canonical SMILES: OCC(NCc1cccc(c1)OCC(CN(C1CCCCC1)C)O)CO
• InChI: InChI=1S/C20H34N2O4/c1-22(18-7-3-2-4-8-18)12-19(25)15-26-20-9-5-6-16(10-20)11-21-17(13-23)14-24/h5-6,9-10,17-19,21,23-25H,2-4,7-8,11-15H2,1H3
• InChIKey: UNNPQEPSENSPCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]amino}propane-1,3-diol
• IUPAC传统名: 2-{[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]amino}propane-1,3-diol
• 别名: 2-[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}benzyl)amino]-1,3-propanediol

理论计算性质

JChem

• Acid pKa: 13.994677
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -5.018934
• LogD (pH = 7.4): -2.2592275
• Log P: 1.2410666
• 摩尔折射率: 103.0198 cm^3
• 极化性: 40.96535 Å^3
• 极化表面积: 85.19 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: 1.99
• LOG S: -1.04
• 极化表面积: 85.19 Å^2
• 可自由旋转的化学键: 11