4-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methylphenol

• ChemBase编号: 411240
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(C2CN(C(=O)c3cc(c(cc3)O)C)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C18H23N3O2/c1-3-20-10-8-19-17(20)15-5-4-9-21(12-15)18(23)14-6-7-16(22)13(2)11-14/h6-8,10-11,15,22H,3-5,9,12H2,1-2H3
• InChIKey: IMIOADFJFZANDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methylphenol
• IUPAC传统名: 4-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-2-methylphenol
• 别名: 4-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 8.829747
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.822761
• LogD (pH = 7.4): 2.4469328
• Log P: 2.4917827
• 摩尔折射率: 90.6349 cm^3
• 极化性: 34.01904 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.97
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3