1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-[2-(2-methylphenyl)ethyl]piperidine

• ChemBase编号: 765539
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: c1(n(cnc1)CCOC)CN1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: COCCn1cncc1CN1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C21H31N3O/c1-18-6-3-4-8-20(18)10-9-19-7-5-11-23(15-19)16-21-14-22-17-24(21)12-13-25-2/h3-4,6,8,14,17,19H,5,7,9-13,15-16H2,1-2H3
• InChIKey: MBOAHIYVTACPKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-[2-(2-methylphenyl)ethyl]piperidine
• IUPAC传统名: 1-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-3-[2-(2-methylphenyl)ethyl]piperidine
• 别名: 1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-[2-(2-methylphenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8802978
• LogD (pH = 7.4): 2.517093
• Log P: 3.6445758
• 摩尔折射率: 104.325 cm^3
• 极化性: 40.10443 Å^3
• 极化表面积: 30.29 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: 3.06
• LOG S: -3.29
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8