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

• ChemBase编号: 423771
• 分子式: C23H38N2O5
• 平均质量: 422.55822
• 单一同位素质量: 422.27807233
• SMILES: C(=O)(C1CCN(CC(COc2ccc(cc2)CNCCCOC(C)C)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCCCOC(C)C)O
• InChI: InChI=1S/C23H38N2O5/c1-18(2)29-14-4-11-24-15-19-5-7-22(8-6-19)30-17-21(26)16-25-12-9-20(10-13-25)23(27)28-3/h5-8,18,20-21,24,26H,4,9-17H2,1-3H3
• InChIKey: FRDTYKNEABEXIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07909
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7865105
• LogD (pH = 7.4): -1.039464
• Log P: 1.7676048
• 摩尔折射率: 117.9781 cm^3
• 极化性: 46.71149 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.39
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 12