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

• ChemBase编号: 544280
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)c2c(OCC=C)cccc2)CCC1
• Canonical SMILES: C=CCOc1ccccc1C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C24H26N4O2/c1-2-16-30-22-8-4-3-7-21(22)24(29)28-14-5-6-20(18-28)23-26-13-15-27(23)17-19-9-11-25-12-10-19/h2-4,7-13,15,20H,1,5-6,14,16-18H2
• InChIKey: GYHKCJQOPAKIPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-{1-[2-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC传统名: 4-[(2-{1-[2-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}imidazol-1-yl)methyl]pyridine
• 别名: 4-[(2-{1-[2-(allyloxy)benzoyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0898407
• LogD (pH = 7.4): 2.973817
• Log P: 3.005498
• 摩尔折射率: 116.9458 cm^3
• 极化性: 44.461143 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.53
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7