6-[4-(methylamino)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one

• ChemBase编号: 575340
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N1CCC(CC1)NC
• Canonical SMILES: CNC1CCN(CC1)c1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C18H22N4O2/c1-19-13-6-8-22(9-7-13)18-20-15-11-24-16-5-3-2-4-12(16)10-14(15)17(23)21-18/h2-5,13,19H,6-11H2,1H3,(H,20,21,23)
• InChIKey: OTHGHRHSZOLIIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(methylamino)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• IUPAC传统名: 6-[4-(methylamino)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• 别名: 2-[4-(methylamino)piperidin-1-yl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.902129
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.360255
• LogD (pH = 7.4): -1.3794569
• Log P: -0.15870431
• 摩尔折射率: 92.992 cm^3
• 极化性: 35.273823 Å^3
• 极化表面积: 65.96 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: 2
• Log P: 1.45
• LOG S: -2.82
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 2