1-{[6-(5-fluoro-2-methoxyphenyl)pyridin-3-yl]methyl}-4-methylpiperazine

• ChemBase编号: 466866
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: c1(c2ncc(CN3CCN(CC3)C)cc2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1c1ccc(cn1)CN1CCN(CC1)C)F
• InChI: InChI=1S/C18H22FN3O/c1-21-7-9-22(10-8-21)13-14-3-5-17(20-12-14)16-11-15(19)4-6-18(16)23-2/h3-6,11-12H,7-10,13H2,1-2H3
• InChIKey: YFBVENZNAHUAKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[6-(5-fluoro-2-methoxyphenyl)pyridin-3-yl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[6-(5-fluoro-2-methoxyphenyl)pyridin-3-yl]methyl}-4-methylpiperazine
• 别名: 1-{[6-(5-fluoro-2-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): -0.09190307
• LogD (pH = 7.4): 1.6826895
• Log P: 2.562196
• 摩尔折射率: 89.9377 cm^3
• 极化性: 35.927723 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: 1.1
• LOG S: -1.43
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4