ethyl 1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 391657
• 分子式: C27H33NO5
• 平均质量: 451.55462
• 单一同位素质量: 451.23587316
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(CC2=Cc3c(OC2)ccc(c3)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CC1=Cc2c(OC1)ccc(c2)OC)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H33NO5/c1-4-32-26(29)27(17-20-6-5-7-23(15-20)30-2)10-12-28(13-11-27)18-21-14-22-16-24(31-3)8-9-25(22)33-19-21/h5-9,14-16H,4,10-13,17-19H2,1-3H3
• InChIKey: HVWXYVMBFJKOFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(3-methoxybenzyl)-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-piperidinecarboxylate

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.49
• LOG S: -3.82
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.0312307
• LogD (pH = 7.4): 3.7452722
• Log P: 4.2429113
• 摩尔折射率: 129.2009 cm^3
• 极化性: 50.238037 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5