[(2-chloro-4-fluorophenyl)methyl]({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine

• ChemBase编号: 779248
• 分子式: C16H24ClFN2O
• 平均质量: 314.8259632
• 单一同位素质量: 314.1561193
• SMILES: c1(c(cc(cc1)F)Cl)CN(CC1CN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(C1)CN(Cc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C16H24ClFN2O/c1-19(12-14-3-4-15(18)9-16(14)17)10-13-5-6-20(11-13)7-8-21-2/h3-4,9,13H,5-8,10-12H2,1-2H3
• InChIKey: BQWWLKGJJBQLIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-4-fluorophenyl)methyl]({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine
• IUPAC传统名: [(2-chloro-4-fluorophenyl)methyl]({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine
• 别名: (2-chloro-4-fluorobenzyl){[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8093704
• LogD (pH = 7.4): 0.47355974
• Log P: 2.6988087
• 摩尔折射率: 86.2347 cm^3
• 极化性: 33.290443 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.5
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7