ethyl 1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 457506
• 分子式: C25H33NO5
• 平均质量: 427.53322
• 单一同位素质量: 427.23587316
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(Cc2cc(OCCO)ccc2)CC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)(Cc1cccc(c1)OC)C(=O)OCC
• InChI: InChI=1S/C25H33NO5/c1-3-30-24(28)25(18-20-6-4-8-22(16-20)29-2)10-12-26(13-11-25)19-21-7-5-9-23(17-21)31-15-14-27/h4-9,16-17,27H,3,10-15,18-19H2,1-2H3
• InChIKey: UZNNEUQQZWKVDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[3-(2-hydroxyethoxy)benzyl]-4-(3-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0954238
• LogD (pH = 7.4): 2.8650587
• Log P: 3.6193976
• 摩尔折射率: 120.916 cm^3
• 极化性: 47.391838 Å^3
• 极化表面积: 68.23 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: 6
• 质子供体: 1
• Log P: 3.61
• LOG S: -3.46
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 8