4-[3-(morpholin-4-ylmethyl)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: 443115
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c12c(N3CC(CN4CCOCC4)CCC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: O1CCN(CC1)CC1CCCN(C1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C22H28N4O2/c1-2-6-21-18(5-1)12-19-20(15-28-21)23-16-24-22(19)26-7-3-4-17(14-26)13-25-8-10-27-11-9-25/h1-2,5-6,16-17H,3-4,7-15H2
• InChIKey: JOCDFRCFUKNBCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)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): 0.90730226
• LogD (pH = 7.4): 2.5167906
• Log P: 2.829522
• 摩尔折射率: 110.942 cm^3
• 极化性: 41.992386 Å^3
• 极化表面积: 50.72 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: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.75
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 3