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

• ChemBase编号: 666023
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2ccc(cc2)C(C)C)CC1)Cc1cnccc1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)C)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C24H28N4O/c1-18(2)20-5-7-22(8-6-20)24(29)27-13-9-21(10-14-27)23-26-12-15-28(23)17-19-4-3-11-25-16-19/h3-8,11-12,15-16,18,21H,9-10,13-14,17H2,1-2H3
• InChIKey: WNMWJWSHKTXRST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-{1-[4-(propan-2-yl)benzoyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC传统名: 3-({2-[1-(4-isopropylbenzoyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-({2-[1-(4-isopropylbenzoyl)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): 2.6922572
• LogD (pH = 7.4): 3.4901881
• Log P: 3.5210211
• 摩尔折射率: 115.6647 cm^3
• 极化性: 43.95266 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: 2.2
• LOG S: -2.61
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5