1-(2-ethylpyridine-4-carbonyl)-4-[(3-fluorophenyl)methyl]piperazine

• ChemBase编号: 728866
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: C(=O)(N1CCN(Cc2cc(F)ccc2)CC1)c1cc(ncc1)CC
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H22FN3O/c1-2-18-13-16(6-7-21-18)19(24)23-10-8-22(9-11-23)14-15-4-3-5-17(20)12-15/h3-7,12-13H,2,8-11,14H2,1H3
• InChIKey: UYLCVSFUTWFUSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethylpyridine-4-carbonyl)-4-[(3-fluorophenyl)methyl]piperazine
• IUPAC传统名: 1-(2-ethylpyridine-4-carbonyl)-4-[(3-fluorophenyl)methyl]piperazine
• 别名: 1-(2-ethylisonicotinoyl)-4-(3-fluorobenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8659326
• LogD (pH = 7.4): 2.576614
• Log P: 2.5997665
• 摩尔折射率: 92.8704 cm^3
• 极化性: 35.118603 Å^3
• 极化表面积: 36.44 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: 1.67
• LOG S: -3.01
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4