4-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase编号: 524917
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c12c(N3CC(OCc4ncccc4)CCC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: c1ccc(nc1)COC1CCCN(C1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C23H24N4O2/c1-2-9-22-17(6-1)12-20-21(15-29-22)25-16-26-23(20)27-11-5-8-19(13-27)28-14-18-7-3-4-10-24-18/h1-4,6-7,9-10,16,19H,5,8,11-15H2
• InChIKey: DEGWBFYPMMMAAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• IUPAC传统名: 4-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• 别名: 4-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5117104
• LogD (pH = 7.4): 3.52574
• Log P: 3.5259204
• 摩尔折射率: 111.8854 cm^3
• 极化性: 42.519604 Å^3
• 极化表面积: 60.37 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: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.87
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 4