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

• ChemBase编号: 436532
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(c2cc(nc(c2)C)C)CCC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H25N5/c1-16-11-20(12-17(2)24-16)25-9-4-6-19(15-25)21-23-8-10-26(21)14-18-5-3-7-22-13-18/h3,5,7-8,10-13,19H,4,6,9,14-15H2,1-2H3
• InChIKey: YBFRVMHTMNYSPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

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

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.71003324
• LogD (pH = 7.4): 0.56388265
• Log P: 2.2870388
• 摩尔折射率: 103.9028 cm^3
• 极化性: 39.364525 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
• 质子受体: 4