[(3,5-difluorophenyl)methyl](methyl){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 731295
• 分子式: C20H24F2N2
• 平均质量: 330.4147664
• 单一同位素质量: 330.19075522
• SMILES: N1(Cc2c(CN(Cc3cc(cc(c3)F)F)C)cccc2)CCCC1
• Canonical SMILES: CN(Cc1ccccc1CN1CCCC1)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C20H24F2N2/c1-23(13-16-10-19(21)12-20(22)11-16)14-17-6-2-3-7-18(17)15-24-8-4-5-9-24/h2-3,6-7,10-12H,4-5,8-9,13-15H2,1H3
• InChIKey: MJFHPNQVFMUHMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-difluorophenyl)methyl](methyl){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: [(3,5-difluorophenyl)methyl](methyl){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine
• 别名: (3,5-difluorobenzyl)methyl[2-(pyrrolidin-1-ylmethyl)benzyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.9417864
• LogD (pH = 7.4): 2.066575
• Log P: 4.2717137
• 摩尔折射率: 95.7298 cm^3
• 极化性: 36.26562 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.13
• LOG S: -4.13
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6