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

• ChemBase编号: 433507
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: n1(c(ncc1)C1CCN(c2cc(nc(c2)C)C)CC1)Cc1cnccc1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H25N5/c1-16-12-20(13-17(2)24-16)25-9-5-19(6-10-25)21-23-8-11-26(21)15-18-4-3-7-22-14-18/h3-4,7-8,11-14,19H,5-6,9-10,15H2,1-2H3
• InChIKey: UIRALBPPLUHFKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8944531
• LogD (pH = 7.4): 0.38232198
• Log P: 2.1311312
• 摩尔折射率: 104.0568 cm^3
• 极化性: 39.36494 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: 2.12
• LOG S: -2.24
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4