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

• ChemBase编号: 373158
• 分子式: C22H32N4O4
• 平均质量: 416.51388
• 单一同位素质量: 416.24235552
• SMILES: n1c(c[nH]c1)CCNCc1ccc(OCC(CN2CCC(C(=O)OC)CC2)O)cc1
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCCc1nc[nH]c1)O
• InChI: InChI=1S/C22H32N4O4/c1-29-22(28)18-7-10-26(11-8-18)14-20(27)15-30-21-4-2-17(3-5-21)12-23-9-6-19-13-24-16-25-19/h2-5,13,16,18,20,23,27H,6-12,14-15H2,1H3,(H,24,25)
• InChIKey: ZOCSOVHZQRZGDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.926198
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.226639
• LogD (pH = 7.4): -1.8388398
• Log P: 0.90572536
• 摩尔折射率: 114.6464 cm^3
• 极化性: 44.99105 Å^3
• 极化表面积: 99.71 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.49
• LOG S: -2.75
• 极化表面积: 99.71 Å^2
• 可自由旋转的化学键: 11