2,6-dimethyl-4-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine

• ChemBase编号: 534896
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(c2cc(nc(c2)C)C)CCC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H25N5/c1-16-12-20(13-17(2)24-16)25-10-5-6-18(14-25)21-23-9-11-26(21)15-19-7-3-4-8-22-19/h3-4,7-9,11-13,18H,5-6,10,14-15H2,1-2H3
• InChIKey: XCSYIMUGQXIACN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 2,6-dimethyl-4-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• 别名: 2,6-dimethyl-4-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.55697316
• LogD (pH = 7.4): 0.6488313
• Log P: 2.3685105
• 摩尔折射率: 103.3806 cm^3
• 极化性: 39.365417 Å^3
• 极化表面积: 46.84 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: 2.15
• LOG S: -2.27
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4