5-ethenyl-2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine

• ChemBase编号: 425261
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(c2ncc(C=C)cc2)CCC1
• Canonical SMILES: C=Cc1ccc(nc1)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H23N5/c1-2-17-7-8-20(24-14-17)25-11-4-6-19(16-25)21-23-10-12-26(21)15-18-5-3-9-22-13-18/h2-3,5,7-10,12-14,19H,1,4,6,11,15-16H2
• InChIKey: CAMSSCNRZHLBKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethenyl-2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 5-ethenyl-2-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• 别名: 2-{3-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-5-vinylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6076112
• LogD (pH = 7.4): 3.2268836
• Log P: 3.355458
• 摩尔折射率: 104.7196 cm^3
• 极化性: 39.35889 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.49
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5