3-[1-(3-chloro-2-methylphenyl)-1H-imidazol-2-yl]-1-ethylpiperidine

• ChemBase编号: 823901
• 分子式: C17H22ClN3
• 平均质量: 303.82968
• 单一同位素质量: 303.1502254
• SMILES: n1(c(C2CN(CCC2)CC)ncc1)c1c(c(Cl)ccc1)C
• Canonical SMILES: CCN1CCCC(C1)c1nccn1c1cccc(c1C)Cl
• InChI: InChI=1S/C17H22ClN3/c1-3-20-10-5-6-14(12-20)17-19-9-11-21(17)16-8-4-7-15(18)13(16)2/h4,7-9,11,14H,3,5-6,10,12H2,1-2H3
• InChIKey: HVSWLGGVRSZFTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-chloro-2-methylphenyl)-1H-imidazol-2-yl]-1-ethylpiperidine
• IUPAC传统名: 3-[1-(3-chloro-2-methylphenyl)imidazol-2-yl]-1-ethylpiperidine
• 别名: 3-[1-(3-chloro-2-methylphenyl)-1H-imidazol-2-yl]-1-ethylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.51741844
• LogD (pH = 7.4): 2.382898
• Log P: 3.9762824
• 摩尔折射率: 98.614 cm^3
• 极化性: 34.658546 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.2
• LOG S: -4.0
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3