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

• ChemBase编号: 464698
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: c12oc3c(c1cccc2CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO)cccc3
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C27H37N3O2/c1-20(2)29-13-10-22(11-14-29)30-16-15-28(19-23(30)12-17-31)18-21-6-5-8-25-24-7-3-4-9-26(24)32-27(21)25/h3-9,20,22-23,31H,10-19H2,1-2H3
• InChIKey: FDMGCVGMIGYMIB-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-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-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-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3049388
• LogD (pH = 7.4): -0.38803908
• Log P: 3.1695774
• 摩尔折射率: 131.266 cm^3
• 极化性: 53.698822 Å^3
• 极化表面积: 43.09 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: 5
• 质子供体: 1
• Log P: 4.84
• LOG S: -2.45
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 5