4-({2-[1-(4-ethylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 685999
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)c2ccc(cc2)CC)CCC1
• Canonical SMILES: CCc1ccc(cc1)C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C23H26N4O/c1-2-18-5-7-20(8-6-18)23(28)27-14-3-4-21(17-27)22-25-13-15-26(22)16-19-9-11-24-12-10-19/h5-13,15,21H,2-4,14,16-17H2,1H3
• InChIKey: YBJOVALNPMTCKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(4-ethylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(4-ethylbenzoyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-({2-[1-(4-ethylbenzoyl)-3-piperidinyl]-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): 2.4742522
• LogD (pH = 7.4): 3.3582287
• Log P: 3.3899095
• 摩尔折射率: 110.9621 cm^3
• 极化性: 42.1083 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: 1.9
• LOG S: -2.25
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5