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

• ChemBase编号: 463476
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)Cc2cc(ccc2)C)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C19H25N3O/c1-3-21-12-9-20-19(21)17-7-10-22(11-8-17)18(23)14-16-6-4-5-15(2)13-16/h4-6,9,12-13,17H,3,7-8,10-11,14H2,1-2H3
• InChIKey: IWJNWOHNPHTIOO-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-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-1-[(3-methylphenyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9370996
• LogD (pH = 7.4): 2.588805
• Log P: 2.619606
• 摩尔折射率: 92.8594 cm^3
• 极化性: 35.473457 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.67
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4