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

• ChemBase编号: 330799
• 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(Cc2ccc(cc2)OCCO)CC1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC(CC1)(Cc1cccc(c1)OC)C(=O)OCC
• InChI: InChI=1S/C25H33NO5/c1-3-30-24(28)25(18-21-5-4-6-23(17-21)29-2)11-13-26(14-12-25)19-20-7-9-22(10-8-20)31-16-15-27/h4-10,17,27H,3,11-16,18-19H2,1-2H3
• InChIKey: LDEJFWPYOUMNCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[4-(2-hydroxyethoxy)phenyl]methyl}-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[4-(2-hydroxyethoxy)phenyl]methyl}-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[4-(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): 1.0924094
• LogD (pH = 7.4): 2.862276
• Log P: 3.6193976
• 摩尔折射率: 120.916 cm^3
• 极化性: 47.391808 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