ethyl 4-({2-[3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl}methyl)piperazine-1-carboxylate

• ChemBase编号: 635524
• 分子式: C20H33N3O5
• 平均质量: 395.49312
• 单一同位素质量: 395.24202117
• SMILES: N1(C(=O)OCC)CCN(Cc2c(OCC(CN(C)C)O)ccc(c2)OC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cc(OC)ccc1OCC(CN(C)C)O
• InChI: InChI=1S/C20H33N3O5/c1-5-27-20(25)23-10-8-22(9-11-23)13-16-12-18(26-4)6-7-19(16)28-15-17(24)14-21(2)3/h6-7,12,17,24H,5,8-11,13-15H2,1-4H3
• InChIKey: HLDZMVFOMHFJNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({2-[3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl}methyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-({2-[3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl}methyl)piperazine-1-carboxylate
• 别名: ethyl 4-{2-[3-(dimethylamino)-2-hydroxypropoxy]-5-methoxybenzyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.080248
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5799625
• LogD (pH = 7.4): -0.2952626
• Log P: 1.0377226
• 摩尔折射率: 108.2022 cm^3
• 极化性: 42.32264 Å^3
• 极化表面积: 74.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.44
• LOG S: -1.81
• 极化表面积: 74.71 Å^2
• 可自由旋转的化学键: 6