[(2-methoxyphenyl)methyl](2-phenylethyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 845907
• 分子式: C22H24N2O
• 平均质量: 332.43876
• 单一同位素质量: 332.1888634
• SMILES: c1(CN(Cc2cnccc2)CCc2ccccc2)c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN(Cc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C22H24N2O/c1-25-22-12-6-5-11-21(22)18-24(17-20-10-7-14-23-16-20)15-13-19-8-3-2-4-9-19/h2-12,14,16H,13,15,17-18H2,1H3
• InChIKey: ZIFHIYFSABBPRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxyphenyl)methyl](2-phenylethyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(2-methoxyphenyl)methyl](2-phenylethyl)(pyridin-3-ylmethyl)amine
• 别名: (2-methoxybenzyl)(2-phenylethyl)(pyridin-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.759589
• LogD (pH = 7.4): 3.529078
• Log P: 4.2769065
• 摩尔折射率: 102.8872 cm^3
• 极化性: 40.01146 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 4.26
• LOG S: -2.96
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 8