6-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 452615
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: C1(=O)N(Cc2c1cccn2)CCCOC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)OCCCN1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C16H23N3O2/c1-18-9-5-13(6-10-18)21-11-3-8-19-12-15-14(16(19)20)4-2-7-17-15/h2,4,7,13H,3,5-6,8-12H2,1H3
• InChIKey: VDIDPRJPRDOOFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.985957
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2731812
• LogD (pH = 7.4): -1.6770893
• Log P: -0.073944636
• 摩尔折射率: 82.1653 cm^3
• 极化性: 31.4401 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.13
• LOG S: -2.73
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5