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

• ChemBase编号: 314657
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: n1(c(ncc1)C1CCN(c2ccncc2)CC1)Cc1ccncc1
• Canonical SMILES: n1ccc(cc1)Cn1ccnc1C1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H21N5/c1-7-20-8-2-16(1)15-24-14-11-22-19(24)17-5-12-23(13-6-17)18-3-9-21-10-4-18/h1-4,7-11,14,17H,5-6,12-13,15H2
• InChIKey: SXERHIHIODQOIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 4-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• 别名: 4-{4-[1-(pyridin-4-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): -0.33066905
• LogD (pH = 7.4): 0.89422226
• Log P: 1.8683909
• 摩尔折射率: 94.8738 cm^3
• 极化性: 35.83096 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: 1.2
• LOG S: -1.25
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4