2-(2-ethyl-1H-imidazol-1-yl)-1-[4-(3-methylphenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 643999
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(c(ncc1)CC)CC(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C19H25N3O2/c1-3-18-20-9-12-22(18)14-19(23)21-10-7-16(8-11-21)24-17-6-4-5-15(2)13-17/h4-6,9,12-13,16H,3,7-8,10-11,14H2,1-2H3
• InChIKey: JEWBDFNIGAQNMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-[4-(3-methylphenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-[4-(3-methylphenoxy)piperidin-1-yl]ethanone
• 别名: 1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-4-(3-methylphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2036315
• LogD (pH = 7.4): 2.010819
• Log P: 2.1860778
• 摩尔折射率: 93.7027 cm^3
• 极化性: 36.152046 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.89
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5