[(2,6-difluorophenyl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine

• ChemBase编号: 329953
• 分子式: C23H29F3N2O
• 平均质量: 406.4843696
• 单一同位素质量: 406.22319822
• SMILES: c1(CN(CC2CCN(Cc3c(F)cccc3)CC2)CCOC)c(F)cccc1F
• Canonical SMILES: COCCN(Cc1c(F)cccc1F)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H29F3N2O/c1-29-14-13-28(17-20-22(25)7-4-8-23(20)26)15-18-9-11-27(12-10-18)16-19-5-2-3-6-21(19)24/h2-8,18H,9-17H2,1H3
• InChIKey: IETMYCRIYJBUPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,6-difluorophenyl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine
• IUPAC传统名: [(2,6-difluorophenyl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine
• 别名: (2,6-difluorobenzyl){[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): 0.022958552
• LogD (pH = 7.4): 3.288198
• Log P: 4.5076528
• 摩尔折射率: 111.1751 cm^3
• 极化性: 42.171616 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: 4.98
• LOG S: -2.91
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8