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

• ChemBase编号: 707524
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: N1(C(=O)c2cnc(nc2)CC)CC(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCC(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H22FN3O/c1-2-18-21-11-16(12-22-18)19(24)23-9-3-4-15(13-23)10-14-5-7-17(20)8-6-14/h5-8,11-12,15H,2-4,9-10,13H2,1H3
• InChIKey: LTOVCEHJSXFAAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3530974
• LogD (pH = 7.4): 3.3531094
• Log P: 3.3531096
• 摩尔折射率: 92.3714 cm^3
• 极化性: 34.55711 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: 2.85
• LOG S: -4.02
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4