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

• ChemBase编号: 668840
• 分子式: C22H28F2N2
• 平均质量: 358.4679264
• 单一同位素质量: 358.22205535
• SMILES: N1(CCc2cc(F)ccc2)CCC(CN(Cc2ccc(F)cc2)C)CC1
• Canonical SMILES: CN(Cc1ccc(cc1)F)CC1CCN(CC1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H28F2N2/c1-25(16-19-5-7-21(23)8-6-19)17-20-10-13-26(14-11-20)12-9-18-3-2-4-22(24)15-18/h2-8,15,20H,9-14,16-17H2,1H3
• InChIKey: DOHVWEOYFRPXMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.7819692
• LogD (pH = 7.4): 1.1702282
• Log P: 4.7005877
• 摩尔折射率: 104.6702 cm^3
• 极化性: 39.88037 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 4.87
• LOG S: -3.86
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7