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

• ChemBase编号: 583750
• 分子式: C22H34N2O6
• 平均质量: 422.51516
• 单一同位素质量: 422.24168682
• SMILES: C(=O)(C1CCN(Cc2cc(c(OCC(CN3CCOCC3)O)cc2)OC)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc(c(c1)OC)OCC(CN1CCOCC1)O
• InChI: InChI=1S/C22H34N2O6/c1-27-21-13-17(14-23-7-5-18(6-8-23)22(26)28-2)3-4-20(21)30-16-19(25)15-24-9-11-29-12-10-24/h3-4,13,18-19,25H,5-12,14-16H2,1-2H3
• InChIKey: MSXXFLNVSAXKAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07862
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1217897
• LogD (pH = 7.4): 0.54501283
• Log P: 0.9881139
• 摩尔折射率: 113.7342 cm^3
• 极化性: 44.84313 Å^3
• 极化表面积: 80.7 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: 0.95
• LOG S: -1.42
• 极化表面积: 80.7 Å^2
• 可自由旋转的化学键: 8