4-({2-[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 655480
• 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)c2cc(cc(c2)C)C)CCC1
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C23H26N4O/c1-17-12-18(2)14-21(13-17)23(28)27-10-3-4-20(16-27)22-25-9-11-26(22)15-19-5-7-24-8-6-19/h5-9,11-14,20H,3-4,10,15-16H2,1-2H3
• InChIKey: MOSMFBQDQPXWDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(3,5-dimethylbenzoyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-({2-[1-(3,5-dimethylbenzoyl)-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): 2.543105
• LogD (pH = 7.4): 3.4270813
• Log P: 3.4587622
• 摩尔折射率: 111.4023 cm^3
• 极化性: 42.031254 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.19
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4