1-[2-(3,4-dimethylphenoxy)ethyl]-4-(1-ethyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 733878
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(n(ccn1)CC)C1CCN(CC1)CCOc1cc(c(cc1)C)C
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)CCOc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H29N3O/c1-4-23-12-9-21-20(23)18-7-10-22(11-8-18)13-14-24-19-6-5-16(2)17(3)15-19/h5-6,9,12,15,18H,4,7-8,10-11,13-14H2,1-3H3
• InChIKey: IULATESQGGQKDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,4-dimethylphenoxy)ethyl]-4-(1-ethyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[2-(3,4-dimethylphenoxy)ethyl]-4-(1-ethylimidazol-2-yl)piperidine
• 别名: 1-[2-(3,4-dimethylphenoxy)ethyl]-4-(1-ethyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.04116155
• LogD (pH = 7.4): 2.3127637
• Log P: 3.7158427
• 摩尔折射率: 99.4597 cm^3
• 极化性: 38.166256 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.73
• LOG S: -3.77
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6