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

• ChemBase编号: 737282
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)c2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C22H24N4O/c1-17-6-8-19(9-7-17)22(27)26-12-3-5-20(16-26)21-24-11-13-25(21)15-18-4-2-10-23-14-18/h2,4,6-11,13-14,20H,3,5,12,15-16H2,1H3
• InChIKey: ZFQKVVBAPZHPQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(4-methylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(4-methylbenzoyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-({2-[1-(4-methylbenzoyl)-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): 2.1305208
• LogD (pH = 7.4): 2.9161105
• Log P: 2.9453406
• 摩尔折射率: 106.3611 cm^3
• 极化性: 40.26763 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: 1.37
• LOG S: -1.7
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4