methyl 1-({4-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)piperidine-4-carboxylate

• ChemBase编号: 422165
• 分子式: C24H39N3O5
• 平均质量: 449.58356
• 单一同位素质量: 449.28897136
• SMILES: C(=O)(C1CCN(Cc2cc(c(OCC(CN3CCN(CC3)CC)O)cc2)OC)CC1)OC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CN1CCC(CC1)C(=O)OC)O
• InChI: InChI=1S/C24H39N3O5/c1-4-25-11-13-27(14-12-25)17-21(28)18-32-22-6-5-19(15-23(22)30-2)16-26-9-7-20(8-10-26)24(29)31-3/h5-6,15,20-21,28H,4,7-14,16-18H2,1-3H3
• InChIKey: FOQQJKDZYAKBBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078742
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.3656764
• LogD (pH = 7.4): 0.066784255
• 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: 0.59
• LOG S: -1.3
• 极化表面积: 74.71 Å^2
• 可自由旋转的化学键: 8