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

• ChemBase编号: 644753
• 分子式: C22H30FN3O
• 平均质量: 371.4915032
• 单一同位素质量: 371.23729082
• SMILES: N(Cc1c(F)cccc1)(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccccc1F)Cc1ccncc1
• InChI: InChI=1S/C22H30FN3O/c1-27-15-14-25-12-8-20(9-13-25)17-26(16-19-6-10-24-11-7-19)18-21-4-2-3-5-22(21)23/h2-7,10-11,20H,8-9,12-18H2,1H3
• InChIKey: UDNDKQKEPFEJEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.511292
• LogD (pH = 7.4): 0.7436624
• Log P: 3.0045767
• 摩尔折射率: 108.5854 cm^3
• 极化性: 41.94161 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -1.07
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8