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

• ChemBase编号: 632748
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: C(=O)(N1CC(CCc2ccc(F)cc2)CCC1)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H26FN3O/c1-2-4-20-19(13-23-15-24-20)21(26)25-12-3-5-17(14-25)7-6-16-8-10-18(22)11-9-16/h8-11,13,15,17H,2-7,12,14H2,1H3
• InChIKey: IHEUPDOGSYEHKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.005169
• LogD (pH = 7.4): 4.0051847
• Log P: 4.0051847
• 摩尔折射率: 101.5405 cm^3
• 极化性: 38.157734 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.75
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6