5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 331966
• 分子式: C23H23FN4O
• 平均质量: 390.4533232
• 单一同位素质量: 390.1855896
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C23H23FN4O/c24-21-7-5-17(6-8-21)3-4-18-2-1-13-28(16-18)23(29)20-14-26-22(27-15-20)19-9-11-25-12-10-19/h5-12,14-15,18H,1-4,13,16H2
• InChIKey: DDQCQGHXORUSJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-(pyridin-4-yl)pyrimidine
• 别名: 5-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7320068
• LogD (pH = 7.4): 3.7339268
• Log P: 3.7339513
• 摩尔折射率: 120.9753 cm^3
• 极化性: 42.08594 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.44
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5