2-(4-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 324603
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c12oc3c(c1cccc2CN1CC(N(CC1)C(C)C)CCO)cccc3
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C22H28N2O2/c1-16(2)24-12-11-23(15-18(24)10-13-25)14-17-6-5-8-20-19-7-3-4-9-21(19)26-22(17)20/h3-9,16,18,25H,10-15H2,1-2H3
• InChIKey: IFRFVOYIUCUUKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-isopropyl-4-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperazin-2-yl)ethanol
• 别名: 2-[4-(dibenzo[b,d]furan-4-ylmethyl)-1-isopropyl-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14458445
• LogD (pH = 7.4): 1.3587751
• Log P: 3.1427712
• 摩尔折射率: 105.8149 cm^3
• 极化性: 43.69163 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.87
• LOG S: -2.25
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 4