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

• ChemBase编号: 397449
• 分子式: C23H37N3O5
• 平均质量: 435.55698
• 单一同位素质量: 435.2733213
• SMILES: N1(C(=O)OCC)CCN(Cc2cc(OCC(CN3CCCCC3)O)c(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc(c(c1)OCC(CN1CCCCC1)O)OC
• InChI: InChI=1S/C23H37N3O5/c1-3-30-23(28)26-13-11-25(12-14-26)16-19-7-8-21(29-2)22(15-19)31-18-20(27)17-24-9-5-4-6-10-24/h7-8,15,20,27H,3-6,9-14,16-18H2,1-2H3
• InChIKey: KDEODHANQIHNSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8864881
• LogD (pH = 7.4): 0.53753865
• Log P: 1.8880888
• 摩尔折射率: 120.3442 cm^3
• 极化性: 47.11466 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: 3.29
• LOG S: -3.0
• 极化表面积: 74.71 Å^2
• 可自由旋转的化学键: 7