[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl){[6-(trifluoromethyl)pyridin-3-yl]methyl}amine

• ChemBase编号: 768716
• 分子式: C21H20F3N3O
• 平均质量: 387.3982096
• 单一同位素质量: 387.15584694
• SMILES: C(c1ncc(CN(Cc2c(OC)cccc2)Cc2cnccc2)cc1)(F)(F)F
• Canonical SMILES: COc1ccccc1CN(Cc1cccnc1)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C21H20F3N3O/c1-28-19-7-3-2-6-18(19)15-27(13-16-5-4-10-25-11-16)14-17-8-9-20(26-12-17)21(22,23)24/h2-12H,13-15H2,1H3
• InChIKey: ACURERQJRHPOEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxyphenyl)methyl](pyridin-3-ylmethyl){[6-(trifluoromethyl)pyridin-3-yl]methyl}amine
• IUPAC传统名: [(2-methoxyphenyl)methyl](pyridin-3-ylmethyl){[6-(trifluoromethyl)pyridin-3-yl]methyl}amine
• 别名: (2-methoxybenzyl)(pyridin-3-ylmethyl){[6-(trifluoromethyl)pyridin-3-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8424218
• LogD (pH = 7.4): 3.960965
• Log P: 4.0342717
• 摩尔折射率: 101.577 cm^3
• 极化性: 38.240204 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -2.59
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7