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

• ChemBase编号: 331425
• 分子式: C24H25FN4O
• 平均质量: 404.4799032
• 单一同位素质量: 404.20123966
• SMILES: C(=O)(c1c(nc(nc1)c1cnccc1)C)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C24H25FN4O/c1-17-22(15-27-23(28-17)20-5-2-12-26-14-20)24(30)29-13-3-4-19(16-29)7-6-18-8-10-21(25)11-9-18/h2,5,8-12,14-15,19H,3-4,6-7,13,16H2,1H3
• InChIKey: NZBXNBXAMDTMQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9263687
• LogD (pH = 7.4): 3.9345734
• Log P: 3.9346793
• 摩尔折射率: 125.5668 cm^3
• 极化性: 43.85066 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: 3.44
• LOG S: -5.09
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5