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

• ChemBase编号: 569415
• 分子式: C28H32FN5O2
• 平均质量: 489.5843832
• 单一同位素质量: 489.25400351
• SMILES: n1c(c(c2c(F)cccc2)cnc1c1cnccc1)C1CN(C2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)c1nc(ncc1c1ccccc1F)c1cccnc1
• InChI: InChI=1S/C28H32FN5O2/c1-2-36-28(35)33-15-11-22(12-16-33)34-14-6-8-21(19-34)26-24(23-9-3-4-10-25(23)29)18-31-27(32-26)20-7-5-13-30-17-20/h3-5,7,9-10,13,17-18,21-22H,2,6,8,11-12,14-16,19H2,1H3
• InChIKey: AQSJQIIBBLREIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6716121
• LogD (pH = 7.4): 2.2541788
• Log P: 4.043402
• 摩尔折射率: 147.5874 cm^3
• 极化性: 54.356396 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: 3.67
• LOG S: -6.38
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4