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

• ChemBase编号: 839251
• 分子式: C19H24FN3
• 平均质量: 313.4123632
• 单一同位素质量: 313.195426
• SMILES: N1(Cc2cc(F)ccc2)CCN(Cc2ncc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H24FN3/c1-2-16-6-7-19(21-13-16)15-23-10-8-22(9-11-23)14-17-4-3-5-18(20)12-17/h3-7,12-13H,2,8-11,14-15H2,1H3
• InChIKey: LOVNCZWJLVVQJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylpyridin-2-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
• IUPAC传统名: 1-[(5-ethylpyridin-2-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
• 别名: 1-[(5-ethylpyridin-2-yl)methyl]-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): 1.6362032
• LogD (pH = 7.4): 3.1998208
• Log P: 3.4507267
• 摩尔折射率: 92.4429 cm^3
• 极化性: 35.651737 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.85
• LOG S: -2.46
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5