ethyl 1-({3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl}methyl)piperidine-4-carboxylate

• ChemBase编号: 325983
• 分子式: C24H39N3O5
• 平均质量: 449.58356
• 单一同位素质量: 449.28897136
• SMILES: C(=O)(C1CCN(Cc2cc(OCC(CN3CCN(CC3)C)O)c(cc2)OC)CC1)OCC
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)OC
• InChI: InChI=1S/C24H39N3O5/c1-4-31-24(29)20-7-9-26(10-8-20)16-19-5-6-22(30-3)23(15-19)32-18-21(28)17-27-13-11-25(2)12-14-27/h5-6,15,20-21,28H,4,7-14,16-18H2,1-3H3
• InChIKey: WOWJHDBHDSQVHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-({3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl}methyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-({3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl}methyl)piperidine-4-carboxylate
• 别名: ethyl 1-{3-[2-hydroxy-3-(4-methyl-1-piperazinyl)propoxy]-4-methoxybenzyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.078741
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.1997602
• LogD (pH = 7.4): 0.23341432
• Log P: 1.4105419
• 摩尔折射率: 125.4584 cm^3
• 极化性: 49.338882 Å^3
• 极化表面积: 74.71 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.49
• 极化表面积: 74.71 Å^2
• 可自由旋转的化学键: 8