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

• ChemBase编号: 415300
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(n(ccn1)CCOC)C1CCN(CC1)CCOc1c(c(ccc1)C)C
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)CCOc1cccc(c1C)C
• InChI: InChI=1S/C21H31N3O2/c1-17-5-4-6-20(18(17)2)26-16-13-23-10-7-19(8-11-23)21-22-9-12-24(21)14-15-25-3/h4-6,9,12,19H,7-8,10-11,13-16H2,1-3H3
• InChIKey: IXVFLSNYHFHZIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33270016
• LogD (pH = 7.4): 1.9498256
• Log P: 3.3120594
• 摩尔折射率: 105.7546 cm^3
• 极化性: 40.691154 Å^3
• 极化表面积: 39.52 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: 3.21
• LOG S: -3.54
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 8