1-[2-(5,6-dimethoxy-1-oxo-1,2-dihydroisoquinolin-2-yl)acetyl]piperidine-3-carbonitrile

• ChemBase编号: 589360
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)CC(=O)N1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)C(=O)Cn1ccc2c(c1=O)ccc(c2OC)OC
• InChI: InChI=1S/C19H21N3O4/c1-25-16-6-5-15-14(18(16)26-2)7-9-22(19(15)24)12-17(23)21-8-3-4-13(10-20)11-21/h5-7,9,13H,3-4,8,11-12H2,1-2H3
• InChIKey: OWUIJNOTDPLJFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5,6-dimethoxy-1-oxo-1,2-dihydroisoquinolin-2-yl)acetyl]piperidine-3-carbonitrile
• IUPAC传统名: 1-[2-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)acetyl]piperidine-3-carbonitrile
• 别名: 1-[(5,6-dimethoxy-1-oxoisoquinolin-2(1H)-yl)acetyl]piperidine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 16.281565
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.63792306
• LogD (pH = 7.4): 0.63792306
• Log P: 0.63792306
• 摩尔折射率: 96.1663 cm^3
• 极化性: 36.08698 Å^3
• 极化表面积: 82.87 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: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.35
• 极化表面积: 84.56 Å^2
• 可自由旋转的化学键: 4