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

• ChemBase编号: 720775
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)COc2c(C)cccc2)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)COc1ccccc1C
• InChI: InChI=1S/C19H25N3O2/c1-3-21-13-10-20-19(21)16-8-11-22(12-9-16)18(23)14-24-17-7-5-4-6-15(17)2/h4-7,10,13,16H,3,8-9,11-12,14H2,1-2H3
• InChIKey: PPZUMIULMZYOHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.585823
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6196634
• LogD (pH = 7.4): 2.2713687
• Log P: 2.3021696
• 摩尔折射率: 94.0996 cm^3
• 极化性: 36.149612 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: 2.21
• LOG S: -3.48
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5