ethyl 1-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate

• ChemBase编号: 467806
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c1(nc(c2cc(F)ccc2)cnn1)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nncc(n1)c1cccc(c1)F
• InChI: InChI=1S/C17H19FN4O2/c1-2-24-16(23)13-6-4-8-22(11-13)17-20-15(10-19-21-17)12-5-3-7-14(18)9-12/h3,5,7,9-10,13H,2,4,6,8,11H2,1H3
• InChIKey: HKRRRUBNKMCFQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7642083
• LogD (pH = 7.4): 2.764292
• Log P: 2.7642932
• 摩尔折射率: 89.6864 cm^3
• 极化性: 34.188522 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.73
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 3