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

• ChemBase编号: 680783
• 分子式: C25H33NO4
• 平均质量: 411.53382
• 单一同位素质量: 411.24095854
• SMILES: C1(C(=O)OCC)(CCN(Cc2cc(OCc3ccccc3)ccc2)CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1cccc(c1)OCc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C25H33NO4/c1-3-29-24(27)25(14-17-28-2)12-15-26(16-13-25)19-22-10-7-11-23(18-22)30-20-21-8-5-4-6-9-21/h4-11,18H,3,12-17,19-20H2,1-2H3
• InChIKey: NNBOWLVYAZHNNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8175975
• LogD (pH = 7.4): 3.5792646
• Log P: 4.264288
• 摩尔折射率: 119.358 cm^3
• 极化性: 46.789513 Å^3
• 极化表面积: 48.0 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: 5
• 质子供体: 0
• Log P: 4.54
• LOG S: -3.96
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8