2-(3-methylphenyl)-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 677525
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2cc(ccc2)C)CC1)Cc1ncccc1
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C23H26N4O/c1-18-5-4-6-19(15-18)16-22(28)26-12-8-20(9-13-26)23-25-11-14-27(23)17-21-7-2-3-10-24-21/h2-7,10-11,14-15,20H,8-9,12-13,16-17H2,1H3
• InChIKey: WNWJZXKKLYOXBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylphenyl)-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-methylphenyl)-1-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 2-[(2-{1-[(3-methylphenyl)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.096917
• LogD (pH = 7.4): 2.8221693
• Log P: 2.8510706
• 摩尔折射率: 110.0443 cm^3
• 极化性: 42.33075 Å^3
• 极化表面积: 51.02 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: 2.33
• LOG S: -2.62
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5