11-{2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl}-4,6,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one

• ChemBase编号: 655904
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: c1(nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2)c1c(OCC(=O)N2CCC(CC2)C)cccc1
• Canonical SMILES: CC1CCN(CC1)C(=O)COc1ccccc1c1[nH]c2c(n1)cc1c(c2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C22H23N5O3/c1-13-6-8-27(9-7-13)20(28)12-30-19-5-3-2-4-14(19)21-23-15-10-17-18(11-16(15)24-21)26-22(29)25-17/h2-5,10-11,13H,6-9,12H2,1H3,(H,23,24)(H2,25,26,29)
• InChIKey: NJGUEFNBZRXRFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl}-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• IUPAC传统名: 11-{2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl}-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• 别名: 6-{2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl}-3,5-dihydroimidazo[4,5-f]benzimidazol-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.977896
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5532732
• LogD (pH = 7.4): 2.5544276
• Log P: 2.5545444
• 摩尔折射率: 124.8609 cm^3
• 极化性: 44.23018 Å^3
• 极化表面积: 99.35 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: 4
• 质子供体: 3
• Log P: 3.19
• LOG S: -6.0
• 极化表面积: 106.87 Å^2
• 可自由旋转的化学键: 4