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

• ChemBase编号: 392420
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: c12oc3c(c1cccc2CN1CCC(CC1)OCCOC)cccc3
• Canonical SMILES: COCCOC1CCN(CC1)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C21H25NO3/c1-23-13-14-24-17-9-11-22(12-10-17)15-16-5-4-7-19-18-6-2-3-8-20(18)25-21(16)19/h2-8,17H,9-15H2,1H3
• InChIKey: AQFONSYOYHPIFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.38038027
• LogD (pH = 7.4): 0.8982425
• Log P: 3.0068545
• 摩尔折射率: 99.2885 cm^3
• 极化性: 41.044823 Å^3
• 极化表面积: 34.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.76
• 极化表面积: 34.84 Å^2
• 可自由旋转的化学键: 6