[(4-fluorophenyl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine

• ChemBase编号: 566549
• 分子式: C23H30F2N2O
• 平均质量: 388.4939064
• 单一同位素质量: 388.23262003
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(Cc2ccc(F)cc2)CCOC)CC1
• Canonical SMILES: COCCN(Cc1ccc(cc1)F)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H30F2N2O/c1-28-15-14-27(16-19-6-8-22(24)9-7-19)17-20-10-12-26(13-11-20)18-21-4-2-3-5-23(21)25/h2-9,20H,10-18H2,1H3
• InChIKey: JELQBJGXSHDOLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6610492
• LogD (pH = 7.4): 1.5533018
• Log P: 4.364951
• 摩尔折射率: 110.9587 cm^3
• 极化性: 42.489563 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.83
• LOG S: -3.05
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8