1-[(3,4-difluorophenyl)methyl]-4-(2,6-dimethylpyridin-4-yl)piperazine

• ChemBase编号: 332638
• 分子式: C18H21F2N3
• 平均质量: 317.3762464
• 单一同位素质量: 317.17035413
• SMILES: N1(c2cc(nc(c2)C)C)CCN(Cc2cc(c(cc2)F)F)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H21F2N3/c1-13-9-16(10-14(2)21-13)23-7-5-22(6-8-23)12-15-3-4-17(19)18(20)11-15/h3-4,9-11H,5-8,12H2,1-2H3
• InChIKey: JOHPKODBCWOTRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-4-(2,6-dimethylpyridin-4-yl)piperazine
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-4-(2,6-dimethylpyridin-4-yl)piperazine
• 别名: 1-(3,4-difluorobenzyl)-4-(2,6-dimethylpyridin-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.042971782
• LogD (pH = 7.4): 1.3096652
• Log P: 2.983354
• 摩尔折射率: 88.6082 cm^3
• 极化性: 33.007847 Å^3
• 极化表面积: 19.37 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: 2
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.28
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3