1-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-phenylpiperidin-3-amine

• ChemBase编号: 342313
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: c1(c(CN2CC(Nc3ccccc3)CCC2)ccc(c1C)OC)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C21H28N2O/c1-16-17(2)21(24-3)12-11-18(16)14-23-13-7-10-20(15-23)22-19-8-5-4-6-9-19/h4-6,8-9,11-12,20,22H,7,10,13-15H2,1-3H3
• InChIKey: ULNCUAYJQDGESQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-phenylpiperidin-3-amine
• IUPAC传统名: 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-phenylpiperidin-3-amine
• 别名: 1-(4-methoxy-2,3-dimethylbenzyl)-N-phenyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3036947
• LogD (pH = 7.4): 2.8785372
• Log P: 4.5238776
• 摩尔折射率: 102.6403 cm^3
• 极化性: 38.999527 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 5.0
• LOG S: -4.18
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 4