ethyl 4-({2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)piperazine-1-carboxylate

• ChemBase编号: 711065
• 分子式: C22H35N3O4
• 平均质量: 405.531
• 单一同位素质量: 405.26275662
• SMILES: N1(C(=O)OCC)CCN(Cc2c(OCC(CN3CCCCC3)O)cccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccccc1OCC(CN1CCCCC1)O
• InChI: InChI=1S/C22H35N3O4/c1-2-28-22(27)25-14-12-24(13-15-25)16-19-8-4-5-9-21(19)29-18-20(26)17-23-10-6-3-7-11-23/h4-5,8-9,20,26H,2-3,6-7,10-18H2,1H3
• InChIKey: MKRPKRBDKUHBLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-({2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)piperazine-1-carboxylate
• 别名: ethyl 4-{2-[2-hydroxy-3-(1-piperidinyl)propoxy]benzyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.079105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8780953
• LogD (pH = 7.4): 0.60223866
• Log P: 2.0457602
• 摩尔折射率: 113.881 cm^3
• 极化性: 44.585808 Å^3
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.55
• LOG S: -2.99
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 7