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

• ChemBase编号: 693317
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: C(=O)(N1CCN(Cc2cc(F)ccc2)CC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H21FN4O/c1-2-17-20-11-15(12-21-17)18(24)23-8-6-22(7-9-23)13-14-4-3-5-16(19)10-14/h3-5,10-12H,2,6-9,13H2,1H3
• InChIKey: LNDGJUANPGCXTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}pyrimidine
• 别名: 2-ethyl-5-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5260248
• LogD (pH = 7.4): 2.1353533
• Log P: 2.1526926
• 摩尔折射率: 91.7245 cm^3
• 极化性: 34.24729 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.23
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4