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

• ChemBase编号: 707158
• 分子式: C23H32FN3O2
• 平均质量: 401.5174832
• 单一同位素质量: 401.2478555
• SMILES: c1(c(cc(cc1)OC)F)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(cc1F)OC)Cc1ccncc1
• InChI: InChI=1S/C23H32FN3O2/c1-28-14-13-26-11-7-20(8-12-26)17-27(16-19-5-9-25-10-6-19)18-21-3-4-22(29-2)15-23(21)24/h3-6,9-10,15,20H,7-8,11-14,16-18H2,1-2H3
• InChIKey: JKQKXFWJPOPFRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5647979
• LogD (pH = 7.4): 0.6662763
• Log P: 2.8469052
• 摩尔折射率: 115.0486 cm^3
• 极化性: 44.456818 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -0.71
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 8