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

• ChemBase编号: 718547
• 分子式: C17H26FN3
• 平均质量: 291.4068432
• 单一同位素质量: 291.21107607
• SMILES: N1(C2CN(Cc3c(c(F)ccc3)C)CC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)Cc1cccc(c1C)F
• InChI: InChI=1S/C17H26FN3/c1-14-15(4-3-5-17(14)18)12-20-7-6-16(13-20)21-10-8-19(2)9-11-21/h3-5,16H,6-13H2,1-2H3
• InChIKey: QQZKCZQPBNIAGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8404567
• LogD (pH = 7.4): 0.38731238
• Log P: 2.3847318
• 摩尔折射率: 86.4941 cm^3
• 极化性: 33.280216 Å^3
• 极化表面积: 9.72 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: 3
• 质子供体: 0
• Log P: 0.88
• LOG S: -1.07
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3