2-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 790969
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(C(=O)N2CCCCC2)nccn1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nccnc1C(=O)N1CCCCC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H22N4O2/c25-19(23-11-4-1-5-12-23)17-18(22-10-9-21-17)20(26)24-13-8-15-6-2-3-7-16(15)14-24/h2-3,6-7,9-10H,1,4-5,8,11-14H2
• InChIKey: YZQGHGIHZDAHMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[3-(piperidin-1-ylcarbonyl)pyrazin-2-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5203142
• LogD (pH = 7.4): 1.5203142
• Log P: 1.5203142
• 摩尔折射率: 98.808 cm^3
• 极化性: 37.093494 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.07
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2