methyl 1-[2-hydroxy-3-(4-{[(3-phenylpropyl)amino]methyl}phenoxy)propyl]piperidine-4-carboxylate

• ChemBase编号: 466406
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: C(=O)(C1CCN(CC(COc2ccc(cc2)CNCCCc2ccccc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCCCc1ccccc1)O
• InChI: InChI=1S/C26H36N2O4/c1-31-26(30)23-13-16-28(17-14-23)19-24(29)20-32-25-11-9-22(10-12-25)18-27-15-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-12,23-24,27,29H,5,8,13-20H2,1H3
• InChIKey: HKULQWYCHCEKRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079102
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1361237
• LogD (pH = 7.4): 0.42953885
• Log P: 3.4389408
• 摩尔折射率: 126.8704 cm^3
• 极化性: 50.01289 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.4
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 12