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

• ChemBase编号: 705146
• 分子式: C23H30F2N2O
• 平均质量: 388.4939064
• 单一同位素质量: 388.23262003
• SMILES: c1(c(cc(cc1)F)F)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C23H30F2N2O/c1-26(17-20-7-8-21(24)14-23(20)25)15-19-4-3-12-27(16-19)13-11-18-5-9-22(28-2)10-6-18/h5-10,14,19H,3-4,11-13,15-17H2,1-2H3
• InChIKey: BVHJSCFCSPCQCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,4-difluorophenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC传统名: [(2,4-difluorophenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• 别名: (2,4-difluorobenzyl)({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.07210973
• LogD (pH = 7.4): 2.2208583
• Log P: 4.584473
• 摩尔折射率: 111.0346 cm^3
• 极化性: 42.398064 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.96
• LOG S: -3.51
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7