1-{1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl}-4-methylpiperazine

• ChemBase编号: 582109
• 分子式: C16H23ClFN3
• 平均质量: 311.8253232
• 单一同位素质量: 311.15645365
• SMILES: N1(C2CN(Cc3cc(c(cc3)Cl)F)CC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C16H23ClFN3/c1-19-6-8-21(9-7-19)14-4-5-20(12-14)11-13-2-3-15(17)16(18)10-13/h2-3,10,14H,4-9,11-12H2,1H3
• InChIKey: RLBRFCZGZUFXEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl}-4-methylpiperazine
• IUPAC传统名: 1-{1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl}-4-methylpiperazine
• 别名: 1-[1-(4-chloro-3-fluorobenzyl)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): -1.81816
• LogD (pH = 7.4): 1.091837
• Log P: 2.4753551
• 摩尔折射率: 86.2577 cm^3
• 极化性: 33.406548 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: 1.13
• LOG S: -1.43
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3