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

• ChemBase编号: 582260
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: c1(c(c(OC)ccc1)F)c1ncc(CN2CCN(CC2)C)cc1
• Canonical SMILES: COc1cccc(c1F)c1ccc(cn1)CN1CCN(CC1)C
• InChI: InChI=1S/C18H22FN3O/c1-21-8-10-22(11-9-21)13-14-6-7-16(20-12-14)15-4-3-5-17(23-2)18(15)19/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: DBTDMHSHXARRPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[6-(2-fluoro-3-methoxyphenyl)pyridin-3-yl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[6-(2-fluoro-3-methoxyphenyl)pyridin-3-yl]methyl}-4-methylpiperazine
• 别名: 1-{[6-(2-fluoro-3-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): -0.0868316
• LogD (pH = 7.4): 1.6877748
• Log P: 2.562196
• 摩尔折射率: 89.9377 cm^3
• 极化性: 35.929264 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: 1.55
• LOG S: -1.82
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4