{7-fluoro-5-[6-(piperidine-1-carbonyl)pyrazin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 321952
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c1(C(=O)N2CCCCC2)nc(c2cc3c(OC(C3)CN)c(c2)F)cnc1
• Canonical SMILES: NCC1Cc2c(O1)c(F)cc(c2)c1cncc(n1)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H21FN4O2/c20-15-8-12(6-13-7-14(9-21)26-18(13)15)16-10-22-11-17(23-16)19(25)24-4-2-1-3-5-24/h6,8,10-11,14H,1-5,7,9,21H2
• InChIKey: YJEFNQNKCITLLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {7-fluoro-5-[6-(piperidine-1-carbonyl)pyrazin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {7-fluoro-5-[6-(piperidine-1-carbonyl)pyrazin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({7-fluoro-5-[6-(piperidin-1-ylcarbonyl)pyrazin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5725948
• LogD (pH = 7.4): -0.48722002
• Log P: 1.392888
• 摩尔折射率: 94.7594 cm^3
• 极化性: 37.388702 Å^3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.4
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 3