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

• ChemBase编号: 405104
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c12oc3c(c1cccc2CN1CC(N(CC1)C)CCO)cccc3
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C20H24N2O2/c1-21-10-11-22(14-16(21)9-12-23)13-15-5-4-7-18-17-6-2-3-8-19(17)24-20(15)18/h2-8,16,23H,9-14H2,1H3
• InChIKey: HMCDELBJUPZUSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8075701
• LogD (pH = 7.4): 0.81120634
• Log P: 2.3693883
• 摩尔折射率: 96.6475 cm^3
• 极化性: 39.997566 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -1.73
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 4