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

• ChemBase编号: 776956
• 分子式: C17H26FN3O
• 平均质量: 307.4062432
• 单一同位素质量: 307.20599069
• SMILES: N1(C2CN(Cc3c(cc(cc3)OC)F)CC2)CCN(CC1)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(C1)N1CCN(CC1)C
• InChI: InChI=1S/C17H26FN3O/c1-19-7-9-21(10-8-19)15-5-6-20(13-15)12-14-3-4-16(22-2)11-17(14)18/h3-4,11,15H,5-10,12-13H2,1-2H3
• InChIKey: IINMDFKJGWIQKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl}-4-methylpiperazine
• IUPAC传统名: 1-{1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl}-4-methylpiperazine
• 别名: 1-[1-(2-fluoro-4-methoxybenzyl)pyrrolidin-3-yl]-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8720334
• LogD (pH = 7.4): 0.2601688
• Log P: 1.7136393
• 摩尔折射率: 87.9161 cm^3
• 极化性: 34.02867 Å^3
• 极化表面积: 18.95 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: 0.39
• LOG S: -0.77
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4