2-(1-{10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidin-4-yl)ethan-1-ol

• ChemBase编号: 530803
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12c(N3CCC(CC3)CCO)ncnc2COc2c(C1)cccc2
• Canonical SMILES: OCCC1CCN(CC1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H23N3O2/c23-10-7-14-5-8-22(9-6-14)19-16-11-15-3-1-2-4-18(15)24-12-17(16)20-13-21-19/h1-4,13-14,23H,5-12H2
• InChIKey: ZOBZCBZBEKKTQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidin-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidin-4-yl)ethanol
• 别名: 2-[1-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)piperidin-4-yl]ethanol

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6579366
• LogD (pH = 7.4): 2.664253
• Log P: 2.664334
• 摩尔折射率: 94.9175 cm^3
• 极化性: 35.59692 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -4.31
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3