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

• ChemBase编号: 422659
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: C(=O)(c1c(nc(nc1)C)C)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C20H24FN3O/c1-14-19(12-22-15(2)23-14)20(25)24-11-3-4-17(13-24)6-5-16-7-9-18(21)10-8-16/h7-10,12,17H,3-6,11,13H2,1-2H3
• InChIKey: LPXCUYAPOMMGER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3248534
• LogD (pH = 7.4): 3.3251035
• Log P: 3.3251069
• 摩尔折射率: 96.937 cm^3
• 极化性: 36.24452 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.99
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4