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

• ChemBase编号: 568853
• 分子式: C22H28FN5O2
• 平均质量: 413.4884232
• 单一同位素质量: 413.22270338
• SMILES: c1(nc(c2ccc(cc2)F)cnn1)N1CCC(N2CC(C(=O)OCC)CCC2)CC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C1CCN(CC1)c1nncc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C22H28FN5O2/c1-2-30-21(29)17-4-3-11-28(15-17)19-9-12-27(13-10-19)22-25-20(14-24-26-22)16-5-7-18(23)8-6-16/h5-8,14,17,19H,2-4,9-13,15H2,1H3
• InChIKey: JTURFYKVZJKCMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.35337895
• LogD (pH = 7.4): 1.2861527
• Log P: 2.7910993
• 摩尔折射率: 115.1375 cm^3
• 极化性: 44.179367 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.81
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4