6-[4-(hydroxymethyl)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: 778715
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C18H21N3O3/c22-10-12-5-7-21(8-6-12)18-19-15-11-24-16-4-2-1-3-13(16)9-14(15)17(23)20-18/h1-4,12,22H,5-11H2,(H,19,20,23)
• InChIKey: RWVPWBWIQRIRAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.82

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 8.977938
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.97149426
• LogD (pH = 7.4): 1.011936
• Log P: 1.0227747
• 摩尔折射率: 91.3779 cm^3
• 极化性: 34.38085 Å^3
• 极化表面积: 74.16 Å^2