1-(1-oxo-1,2-dihydroisoquinoline-4-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 705363
• 分子式: C22H19N3O2
• 平均质量: 357.40516
• 单一同位素质量: 357.14772686
• SMILES: c1(C(=O)N2CCC(C#N)(CC2)c2ccccc2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1c[nH]c(=O)c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C22H19N3O2/c23-15-22(16-6-2-1-3-7-16)10-12-25(13-11-22)21(27)19-14-24-20(26)18-9-5-4-8-17(18)19/h1-9,14H,10-13H2,(H,24,26)
• InChIKey: IGJLWMVHEWLRAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-oxo-1,2-dihydroisoquinoline-4-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(1-oxo-2H-isoquinoline-4-carbonyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(1-oxo-1,2-dihydroisoquinolin-4-yl)carbonyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 11.582689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2766032
• LogD (pH = 7.4): 2.276579
• Log P: 2.2766042
• 摩尔折射率: 103.0078 cm^3
• 极化性: 38.74075 Å^3
• 极化表面积: 73.2 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: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.67
• 极化表面积: 76.96 Å^2
• 可自由旋转的化学键: 2