[(2,3-difluorophenyl)methyl](ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine

• ChemBase编号: 321686
• 分子式: C21H33F2N3
• 平均质量: 365.5036264
• 单一同位素质量: 365.26425451
• SMILES: N1(C2CCN(CC2)C)CCC(CN(Cc2c(c(F)ccc2)F)CC)CC1
• Canonical SMILES: CCN(Cc1cccc(c1F)F)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C21H33F2N3/c1-3-25(16-18-5-4-6-20(22)21(18)23)15-17-7-13-26(14-8-17)19-9-11-24(2)12-10-19/h4-6,17,19H,3,7-16H2,1-2H3
• InChIKey: JITXGWIORVXQGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-difluorophenyl)methyl](ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: [(2,3-difluorophenyl)methyl](ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• 别名: (2,3-difluorobenzyl)ethyl[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.7278614
• LogD (pH = 7.4): -0.8255827
• Log P: 3.0710673
• 摩尔折射率: 105.5023 cm^3
• 极化性: 40.36762 Å^3
• 极化表面积: 9.72 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: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -1.43
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5