6-[(1-methylpiperidin-4-yl)methyl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase编号: 729354
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C19H23N3O2/c1-22-8-6-13(7-9-22)10-18-20-16-12-24-17-5-3-2-4-14(17)11-15(16)19(23)21-18/h2-5,13H,6-12H2,1H3,(H,20,21,23)
• InChIKey: LQXPVKMOAGRTNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1-methylpiperidin-4-yl)methyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• IUPAC传统名: 6-[(1-methylpiperidin-4-yl)methyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• 别名: 2-[(1-methylpiperidin-4-yl)methyl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.471746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6124849
• LogD (pH = 7.4): -0.10027448
• Log P: 1.088808
• 摩尔折射率: 94.2689 cm^3
• 极化性: 35.976067 Å^3
• 极化表面积: 53.93 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: 2.58
• LOG S: -3.78
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2