(3-{[(2S,5R)-5-{[methyl(1-methylpiperidin-4-yl)amino]methyl}oxolan-2-yl]methyl}phenyl)methanol

• ChemBase编号: 638948
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N(C1CCN(CC1)C)(C[C@@H]1O[C@H](Cc2cc(CO)ccc2)CC1)C
• Canonical SMILES: OCc1cccc(c1)C[C@@H]1CC[C@@H](O1)CN(C1CCN(CC1)C)C
• InChI: InChI=1S/C20H32N2O2/c1-21-10-8-18(9-11-21)22(2)14-20-7-6-19(24-20)13-16-4-3-5-17(12-16)15-23/h3-5,12,18-20,23H,6-11,13-15H2,1-2H3/t19-,20+/m0/s1
• InChIKey: AJBVQDVKTHFWIN-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3-{[(2S,5R)-5-{[methyl(1-methylpiperidin-4-yl)amino]methyl}oxolan-2-yl]methyl}phenyl)methanol
• IUPAC传统名: (3-{[(2S,5R)-5-{[methyl(1-methylpiperidin-4-yl)amino]methyl}oxolan-2-yl]methyl}phenyl)methanol
• 别名: {3-[((2S*,5R*)-5-{[methyl(1-methylpiperidin-4-yl)amino]methyl}tetrahydrofuran-2-yl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 15.030081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1094036
• LogD (pH = 7.4): -0.65582454
• Log P: 1.9411162
• 摩尔折射率: 99.5476 cm^3
• 极化性: 38.943466 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 1.51
• LOG S: -1.91
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6