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

• ChemBase编号: 489289
• 分子式: C22H32N4O4
• 平均质量: 416.51388
• 单一同位素质量: 416.24235552
• SMILES: n1cn(cc1)CCNCc1ccc(OCC(CN2CCC(C(=O)OC)CC2)O)cc1
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCCn1cncc1)O
• InChI: InChI=1S/C22H32N4O4/c1-29-22(28)19-6-10-25(11-7-19)15-20(27)16-30-21-4-2-18(3-5-21)14-23-8-12-26-13-9-24-17-26/h2-5,9,13,17,19-20,23,27H,6-8,10-12,14-16H2,1H3
• InChIKey: IZWGRLXVKFOKJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07908
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.9720974
• LogD (pH = 7.4): -1.459689
• Log P: 0.8881646
• 摩尔折射率: 114.8423 cm^3
• 极化性: 44.987175 Å^3
• 极化表面积: 88.85 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: 7
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.8
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 11