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

• ChemBase编号: 733969
• 分子式: C22H36N2O5
• 平均质量: 408.53164
• 单一同位素质量: 408.26242226
• SMILES: C(=O)(C1CCN(CC(COc2ccc(cc2)CNCCOC(C)C)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCCOC(C)C)O
• InChI: InChI=1S/C22H36N2O5/c1-17(2)28-13-10-23-14-18-4-6-21(7-5-18)29-16-20(25)15-24-11-8-19(9-12-24)22(26)27-3/h4-7,17,19-20,23,25H,8-16H2,1-3H3
• InChIKey: OAEFHVIPJSNVMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -3.7101643
• LogD (pH = 7.4): -0.51337415
• Log P: 1.7076452
• 摩尔折射率: 113.1127 cm^3
• 极化性: 44.87183 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true
• Acid pKa: 14.079079
• 质子受体: 6

Provided by Chembridge

• 质子供体: 2
• Log P: 1.5
• LOG S: -2.98
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 11
• 质子受体: 6