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

• ChemBase编号: 438927
• 分子式: C23H37N3O5
• 平均质量: 435.55698
• 单一同位素质量: 435.2733213
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc(cc1OCC(CN1CCN(CC1)C)O)OC
• InChI: InChI=1S/C23H37N3O5/c1-24-10-12-26(13-11-24)16-20(27)17-31-22-14-21(29-2)5-4-19(22)15-25-8-6-18(7-9-25)23(28)30-3/h4-5,14,18,20,27H,6-13,15-17H2,1-3H3
• InChIKey: VKUHLFXXVQVIIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078901
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.3824022
• LogD (pH = 7.4): -0.03419016
• Log P: 1.053734
• 摩尔折射率: 120.7098 cm^3
• 极化性: 47.4984 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: 8
• 质子供体: 1
• Log P: 0.37
• LOG S: -0.81
• 极化表面积: 74.71 Å^2
• 可自由旋转的化学键: 8