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

• ChemBase编号: 685668
• 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)Cc1ncccc1
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C22H24N4O/c1-17-5-4-6-19(15-17)22(27)25-12-8-18(9-13-25)21-24-11-14-26(21)16-20-7-2-3-10-23-20/h2-7,10-11,14-15,18H,8-9,12-13,16H2,1H3
• InChIKey: WPFAORNECCPPDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[1-(3-methylbenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 2-({2-[1-(3-methylbenzoyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-({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): 2.1167514
• LogD (pH = 7.4): 2.8420038
• Log P: 2.8709052
• 摩尔折射率: 105.9929 cm^3
• 极化性: 40.26868 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