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

• ChemBase编号: 343567
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: C(=O)(N1CCN(Cc2cc(F)ccc2)CC1)c1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H17FN4O/c19-16-3-1-2-14(10-16)13-22-6-8-23(9-7-22)18(24)15-4-5-17(11-20)21-12-15/h1-5,10,12H,6-9,13H2
• InChIKey: DEVPVTBWUPQPLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3405674
• LogD (pH = 7.4): 1.9901736
• Log P: 2.0098069
• 摩尔折射率: 89.0016 cm^3
• 极化性: 33.368618 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.5
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3