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

• ChemBase编号: 660682
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c12c(N3CC(C(O)(C)C)CCC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: CC(C1CCCN(C1)c1ncnc2c1Cc1ccccc1OC2)(O)C
• InChI: InChI=1S/C20H25N3O2/c1-20(2,24)15-7-5-9-23(11-15)19-16-10-14-6-3-4-8-18(14)25-12-17(16)21-13-22-19/h3-4,6,8,13,15,24H,5,7,9-12H2,1-2H3
• InChIKey: VGGOBEFFVNPDFA-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-3-yl)propan-2-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-3-yl)propan-2-ol
• 别名: 2-[1-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-ol

理论计算性质

JChem

• Acid pKa: 15.028046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0300775
• LogD (pH = 7.4): 3.036347
• Log P: 3.0364275
• 摩尔折射率: 99.1977 cm^3
• 极化性: 37.437874 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.72
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2