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

• ChemBase编号: 508521
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc(ccc2)C)CC1)Cc1cnccc1
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C22H24N4O/c1-17-4-2-6-20(14-17)22(27)25-11-7-19(8-12-25)21-24-10-13-26(21)16-18-5-3-9-23-15-18/h2-6,9-10,13-15,19H,7-8,11-12,16H2,1H3
• InChIKey: BHIPLWBRRKGBFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(3-methylbenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(3-methylbenzoyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-({2-[1-(3-methylbenzoyl)-4-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): 1.9606693
• LogD (pH = 7.4): 2.7586002
• Log P: 2.7894332
• 摩尔折射率: 106.5151 cm^3
• 极化性: 40.26779 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: 1.32
• LOG S: -1.66
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4