[(4-chloro-3-fluorophenyl)methyl](methyl)[(1-methylpyrrolidin-3-yl)methyl]amine

• ChemBase编号: 774792
• 分子式: C14H20ClFN2
• 平均质量: 270.7734032
• 单一同位素质量: 270.12990455
• SMILES: N1(CC(CN(Cc2cc(c(cc2)Cl)F)C)CC1)C
• Canonical SMILES: CN(Cc1ccc(c(c1)F)Cl)CC1CCN(C1)C
• InChI: InChI=1S/C14H20ClFN2/c1-17-6-5-12(9-17)10-18(2)8-11-3-4-13(15)14(16)7-11/h3-4,7,12H,5-6,8-10H2,1-2H3
• InChIKey: ZNWMEBREPBJVJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.469972
• LogD (pH = 7.4): 0.13098338
• Log P: 2.745784
• 摩尔折射率: 75.1912 cm^3
• 极化性: 28.924702 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 3.0
• LOG S: -2.73
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4