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

• ChemBase编号: 561699
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)c2cc(c(cc2)O)C)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C18H23N3O2/c1-3-20-11-8-19-17(20)14-6-9-21(10-7-14)18(23)15-4-5-16(22)13(2)12-15/h4-5,8,11-12,14,22H,3,6-7,9-10H2,1-2H3
• InChIKey: PXFWVHALBSMZLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.83033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6531663
• LogD (pH = 7.4): 2.2892942
• Log P: 2.3358753
• 摩尔折射率: 90.7889 cm^3
• 极化性: 34.019135 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: 1.2
• LOG S: -1.93
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3