1-[(3-ethenylphenyl)methyl]-4-(3-fluoropyridin-2-yl)piperazine

• ChemBase编号: 513749
• 分子式: C18H20FN3
• 平均质量: 297.3699032
• 单一同位素质量: 297.16412588
• SMILES: N1(c2ncccc2F)CCN(Cc2cc(C=C)ccc2)CC1
• Canonical SMILES: C=Cc1cccc(c1)CN1CCN(CC1)c1ncccc1F
• InChI: InChI=1S/C18H20FN3/c1-2-15-5-3-6-16(13-15)14-21-9-11-22(12-10-21)18-17(19)7-4-8-20-18/h2-8,13H,1,9-12,14H2
• InChIKey: DITPXKNMYIJXIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethenylphenyl)methyl]-4-(3-fluoropyridin-2-yl)piperazine
• IUPAC传统名: 1-[(3-ethenylphenyl)methyl]-4-(3-fluoropyridin-2-yl)piperazine
• 别名: 1-(3-fluoropyridin-2-yl)-4-(3-vinylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1814475
• LogD (pH = 7.4): 3.6865752
• Log P: 3.9090714
• 摩尔折射率: 89.2086 cm^3
• 极化性: 33.33359 Å^3
• 极化表面积: 19.37 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: 2
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.19
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4