5-[3-(4-fluorophenoxy)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 691692
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)CC(Oc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OC1CCCN(C1)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C21H19FN4O2/c22-17-5-7-18(8-6-17)28-19-4-2-10-26(14-19)21(27)16-12-24-20(25-13-16)15-3-1-9-23-11-15/h1,3,5-9,11-13,19H,2,4,10,14H2
• InChIKey: AEQOORRNRKZLHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-fluorophenoxy)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-[3-(4-fluorophenoxy)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• 别名: 5-{[3-(4-fluorophenoxy)piperidin-1-yl]carbonyl}-2-pyridin-3-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5862248
• LogD (pH = 7.4): 2.5944338
• Log P: 2.5945396
• 摩尔折射率: 112.8281 cm^3
• 极化性: 39.17536 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.88
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4