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

• ChemBase编号: 764851
• 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(Cc2ccc(OCC(CN3CCCCC3)O)cc2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc(cc1)OCC(CN1CCCCC1)O
• InChI: InChI=1S/C22H35N3O4/c1-2-28-22(27)25-14-12-24(13-15-25)16-19-6-8-21(9-7-19)29-18-20(26)17-23-10-4-3-5-11-23/h6-9,20,26H,2-5,10-18H2,1H3
• InChIKey: GHTYYFHWUZRTGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.55
• LOG S: -3.07
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6

JChem

• LogD (pH = 5.5): -2.1148694
• LogD (pH = 7.4): 0.55930436
• Log P: 2.0457602
• 摩尔折射率: 113.881 cm^3
• 极化性: 44.585567 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
• Acid pKa: 14.079128
• 质子受体: 5
• 质子供体: 1