1-[(3-fluorophenyl)methyl]-4-[(5-propylfuran-2-yl)methyl]piperazine

• ChemBase编号: 403835
• 分子式: C19H25FN2O
• 平均质量: 316.4130032
• 单一同位素质量: 316.19509165
• SMILES: c1(oc(cc1)CCC)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCCc1ccc(o1)CN1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H25FN2O/c1-2-4-18-7-8-19(23-18)15-22-11-9-21(10-12-22)14-16-5-3-6-17(20)13-16/h3,5-8,13H,2,4,9-12,14-15H2,1H3
• InChIKey: UQOYGLBYJOOGPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-[(5-propylfuran-2-yl)methyl]piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-[(5-propylfuran-2-yl)methyl]piperazine
• 别名: 1-(3-fluorobenzyl)-4-[(5-propyl-2-furyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7710524
• LogD (pH = 7.4): 3.444814
• Log P: 3.8558362
• 摩尔折射率: 92.1454 cm^3
• 极化性: 35.250324 Å^3
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.22
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 6