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

• ChemBase编号: 508797
• 分子式: C23H34N4O4
• 平均质量: 430.54046
• 单一同位素质量: 430.25800559
• SMILES: n1cn(cc1)CCCNCc1ccc(OCC(CN2CCC(C(=O)OC)CC2)O)cc1
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCCCn1cncc1)O
• InChI: InChI=1S/C23H34N4O4/c1-30-23(29)20-7-12-26(13-8-20)16-21(28)17-31-22-5-3-19(4-6-22)15-24-9-2-11-27-14-10-25-18-27/h3-6,10,14,18,20-21,24,28H,2,7-9,11-13,15-17H2,1H3
• InChIKey: WBIGELONIKYOIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079093
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.145433
• LogD (pH = 7.4): -1.9828978
• Log P: 0.9481243
• 摩尔折射率: 119.7077 cm^3
• 极化性: 46.826218 Å^3
• 极化表面积: 88.85 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: 7
• 质子供体: 2
• Log P: 0.94
• LOG S: -3.18
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 12