ethyl 4-(2-methoxyethyl)-1-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidine-4-carboxylate

• ChemBase编号: 483371
• 分子式: C24H29NO4
• 平均质量: 395.49136
• 单一同位素质量: 395.20965841
• SMILES: c12oc3c(c1cccc2CN1CCC(C(=O)OCC)(CC1)CCOC)cccc3
• Canonical SMILES: COCCC1(CCN(CC1)Cc1cccc2c1oc1c2cccc1)C(=O)OCC
• InChI: InChI=1S/C24H29NO4/c1-3-28-23(26)24(13-16-27-2)11-14-25(15-12-24)17-18-7-6-9-20-19-8-4-5-10-21(19)29-22(18)20/h4-10H,3,11-17H2,1-2H3
• InChIKey: BDAHMCSMFSRSNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methoxyethyl)-1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-methoxyethyl)-1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidine-4-carboxylate
• 别名: ethyl 1-(dibenzo[b,d]furan-4-ylmethyl)-4-(2-methoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6669209
• LogD (pH = 7.4): 2.253089
• Log P: 3.8754873
• 摩尔折射率: 113.451 cm^3
• 极化性: 46.611168 Å^3
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.79
• LOG S: -3.77
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 5