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

• ChemBase编号: 529294
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2ccc(cc2)CC=C)CC1)Cc1ncccc1
• Canonical SMILES: C=CCc1ccc(cc1)C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C24H26N4O/c1-2-5-19-7-9-21(10-8-19)24(29)27-15-11-20(12-16-27)23-26-14-17-28(23)18-22-6-3-4-13-25-22/h2-4,6-10,13-14,17,20H,1,5,11-12,15-16,18H2
• InChIKey: OVIAVDOVYCMYKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{1-[4-(prop-2-en-1-yl)benzoyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC传统名: 2-[(2-{1-[4-(prop-2-en-1-yl)benzoyl]piperidin-4-yl}imidazol-1-yl)methyl]pyridine
• 别名: 2-({2-[1-(4-allylbenzoyl)-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): 2.701901
• LogD (pH = 7.4): 3.4271533
• Log P: 3.4560544
• 摩尔折射率: 115.239 cm^3
• 极化性: 43.79108 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.32
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6