6-(4-hydroxypiperidin-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: 820798
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C17H19N3O3/c21-12-5-7-20(8-6-12)17-18-14-10-23-15-4-2-1-3-11(15)9-13(14)16(22)19-17/h1-4,12,21H,5-10H2,(H,18,19,22)
• InChIKey: OYZIBSLTGYUJIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-hydroxypiperidin-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-hydroxypiperidin-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-hydroxypiperidin-1-yl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.977649
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5157318
• LogD (pH = 7.4): 0.55141
• Log P: 0.5621739
• 摩尔折射率: 86.5599 cm^3
• 极化性: 32.54467 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.48
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 1