1-[(3-chloro-4-fluorophenyl)methyl]-4-(pyrrolidin-3-yl)piperazine

• ChemBase编号: 732788
• 分子式: C15H21ClFN3
• 平均质量: 297.7987432
• 单一同位素质量: 297.14080359
• SMILES: N1(CCN(Cc2cc(c(cc2)F)Cl)CC1)C1CCNC1
• Canonical SMILES: Fc1ccc(cc1Cl)CN1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C15H21ClFN3/c16-14-9-12(1-2-15(14)17)11-19-5-7-20(8-6-19)13-3-4-18-10-13/h1-2,9,13,18H,3-8,10-11H2
• InChIKey: HBNGERYMWVNDKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-4-fluorophenyl)methyl]-4-(pyrrolidin-3-yl)piperazine
• IUPAC传统名: 1-[(3-chloro-4-fluorophenyl)methyl]-4-(pyrrolidin-3-yl)piperazine
• 别名: 1-(3-chloro-4-fluorobenzyl)-4-pyrrolidin-3-ylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3121717
• LogD (pH = 7.4): -0.9791027
• Log P: 2.0923073
• 摩尔折射率: 80.963 cm^3
• 极化性: 31.56863 Å^3
• 极化表面积: 18.51 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: 1
• Log P: 1.19
• LOG S: -1.38
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 3