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

• ChemBase编号: 862550
• 分子式: C25H33NO5
• 平均质量: 427.53322
• 单一同位素质量: 427.23587316
• SMILES: C1(C(=O)OCC)(CN(Cc2ccc(cc2)OCCO)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)(Cc1cccc(c1)OC)C(=O)OCC
• InChI: InChI=1S/C25H33NO5/c1-3-30-24(28)25(17-21-6-4-7-23(16-21)29-2)12-5-13-26(19-25)18-20-8-10-22(11-9-20)31-15-14-27/h4,6-11,16,27H,3,5,12-15,17-19H2,1-2H3
• InChIKey: SEIVAADTHDKHQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[4-(2-hydroxyethoxy)phenyl]methyl}-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[4-(2-hydroxyethoxy)phenyl]methyl}-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[4-(2-hydroxyethoxy)benzyl]-3-(3-methoxybenzyl)-3-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): 0.68809
• LogD (pH = 7.4): 2.3634827
• Log P: 3.775305
• 摩尔折射率: 120.762 cm^3
• 极化性: 47.3918 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: 4.4
• LOG S: -3.11
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 8