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

• ChemBase编号: 650272
• 分子式: C23H36N2O5
• 平均质量: 420.54234
• 单一同位素质量: 420.26242226
• SMILES: C(=O)(C1CCN(Cc2cc(OCC(CN3CCCC3)O)c(cc2)OC)CC1)OCC
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1ccc(c(c1)OCC(CN1CCCC1)O)OC
• InChI: InChI=1S/C23H36N2O5/c1-3-29-23(27)19-8-12-25(13-9-19)15-18-6-7-21(28-2)22(14-18)30-17-20(26)16-24-10-4-5-11-24/h6-7,14,19-20,26H,3-5,8-13,15-17H2,1-2H3
• InChIKey: QROMGYROCUDSMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078949
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.190686
• LogD (pH = 7.4): 0.13211611
• Log P: 1.9692198
• 摩尔折射率: 116.9493 cm^3
• 极化性: 45.97127 Å^3
• 极化表面积: 71.47 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: 7
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.78
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 8