(3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine

• ChemBase编号: 5484
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: COc1ccc(cc1OC)N1C[C@H]([C@H](CC1)N)c1cccc(c1)C
• Canonical SMILES: COc1cc(ccc1OC)N1CC[C@@H]([C@@H](C1)c1cccc(c1)C)N
• InChI: InChI=1S/C20H26N2O2/c1-14-5-4-6-15(11-14)17-13-22(10-9-18(17)21)16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17-18H,9-10,13,21H2,1-3H3/t17-,18-/m0/s1
• InChIKey: DQJXBZGPJVSWFI-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine
• IUPAC传统名: (3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine
• 别名: (3R,4S)-1-(3,4-DIMETHOXYPHENYL)-3-(3-METHYLPHENYL)PIPERIDIN-4-AMINE

登记号

• PubChem SID: 160968912; 99444322
• PubChem CID: 24798721

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07993871
• LogD (pH = 7.4): 0.92424375
• Log P: 3.103674
• 摩尔折射率: 98.3474 cm^3
• 极化性: 37.801456 Å^3
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.62
• LOG S: -3.76
• 溶解度: 5.67e-02 g/l

详细说明

DrugBank - DB07851

Drug information: experimental