1-{[6-(3-fluoro-4-methoxyphenyl)pyridin-3-yl]methyl}-4-methylpiperazine

• ChemBase编号: 712331
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: n1c(c2cc(c(cc2)OC)F)ccc(CN2CCN(CC2)C)c1
• Canonical SMILES: COc1ccc(cc1F)c1ccc(cn1)CN1CCN(CC1)C
• InChI: InChI=1S/C18H22FN3O/c1-21-7-9-22(10-8-21)13-14-3-5-17(20-12-14)15-4-6-18(23-2)16(19)11-15/h3-6,11-12H,7-10,13H2,1-2H3
• InChIKey: IOBSACNQSKDEIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[6-(3-fluoro-4-methoxyphenyl)pyridin-3-yl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[6-(3-fluoro-4-methoxyphenyl)pyridin-3-yl]methyl}-4-methylpiperazine
• 别名: 1-{[6-(3-fluoro-4-methoxyphenyl)pyridin-3-yl]methyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11017266
• LogD (pH = 7.4): 1.6646625
• Log P: 2.562196
• 摩尔折射率: 89.9377 cm^3
• 极化性: 35.921604 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.45
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4