methyl 1-[3-(4-{[benzyl(methyl)amino]methyl}phenoxy)-2-hydroxypropyl]piperidine-4-carboxylate

• ChemBase编号: 465947
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: C(=O)(C1CCN(CC(COc2ccc(CN(Cc3ccccc3)C)cc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CN(Cc1ccccc1)C)O
• InChI: InChI=1S/C25H34N2O4/c1-26(16-20-6-4-3-5-7-20)17-21-8-10-24(11-9-21)31-19-23(28)18-27-14-12-22(13-15-27)25(29)30-2/h3-11,22-23,28H,12-19H2,1-2H3
• InChIKey: LWUFDPUATYKFCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[3-(4-{[benzyl(methyl)amino]methyl}phenoxy)-2-hydroxypropyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[3-(4-{[benzyl(methyl)amino]methyl}phenoxy)-2-hydroxypropyl]piperidine-4-carboxylate
• 别名: methyl 1-[3-(4-{[benzyl(methyl)amino]methyl}phenoxy)-2-hydroxypropyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.079077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.255948
• LogD (pH = 7.4): 1.2158942
• Log P: 3.0887587
• 摩尔折射率: 122.8091 cm^3
• 极化性: 48.24397 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 2.87
• LOG S: -3.13
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 10