ethyl 4-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}piperidine-1-carboxylate

• ChemBase编号: 318759
• 分子式: C15H21F3N4O2
• 平均质量: 346.3480496
• 单一同位素质量: 346.16166059
• SMILES: N1(C(=O)OCC)CCC(Nc2nc(ccn2)CCC(F)(F)F)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C15H21F3N4O2/c1-2-24-14(23)22-9-5-12(6-10-22)21-13-19-8-4-11(20-13)3-7-15(16,17)18/h4,8,12H,2-3,5-7,9-10H2,1H3,(H,19,20,21)
• InChIKey: KKWDINAIODEYIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.279577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8830688
• LogD (pH = 7.4): 1.8975475
• Log P: 1.8977354
• 摩尔折射率: 83.5593 cm^3
• 极化性: 30.461168 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.33
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6