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

• ChemBase编号: 579583
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c12c(N3CC(O)CCC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: OC1CCCN(C1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C17H19N3O2/c21-13-5-3-7-20(9-13)17-14-8-12-4-1-2-6-16(12)22-10-15(14)18-11-19-17/h1-2,4,6,11,13,21H,3,5,7-10H2
• InChIKey: AIQBSLYHTGQNGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.869813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2884495
• LogD (pH = 7.4): 2.2944443
• Log P: 2.2945213
• 摩尔折射率: 85.2007 cm^3
• 极化性: 31.916788 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -3.46
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 1