2-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}pyrimidine

• ChemBase编号: 496751
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c1(N2CCC(CCn3c(ncc3)C)CC2)ncccn1
• Canonical SMILES: Cc1nccn1CCC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C15H21N5/c1-13-16-8-12-19(13)9-3-14-4-10-20(11-5-14)15-17-6-2-7-18-15/h2,6-8,12,14H,3-5,9-11H2,1H3
• InChIKey: AWDVIZDKJRSHBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}pyrimidine
• 别名: 2-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.68676937
• LogD (pH = 7.4): 1.456829
• Log P: 1.7019342
• 摩尔折射率: 80.4061 cm^3
• 极化性: 29.931438 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: 1.68
• LOG S: -4.22
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4