3-[4-(pyridin-4-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase编号: 525623
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: N1C(=O)c2c(CC1C(=O)N1CCN(c3ccncc3)CC1)cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H20N4O2/c24-18-16-4-2-1-3-14(16)13-17(21-18)19(25)23-11-9-22(10-12-23)15-5-7-20-8-6-15/h1-8,17H,9-13H2,(H,21,24)
• InChIKey: CUWIJLMCTPKULL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(pyridin-4-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC传统名: 3-[4-(pyridin-4-yl)piperazine-1-carbonyl]-3,4-dihydro-2H-isoquinolin-1-one
• 别名: 3-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]-3,4-dihydroisoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 14.792672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.04456362
• LogD (pH = 7.4): 0.103744976
• Log P: 0.9383671
• 摩尔折射率: 95.1799 cm^3
• 极化性: 35.638374 Å^3
• 极化表面积: 65.54 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: 0.23
• LOG S: -3.16
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2