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

• ChemBase编号: 857482
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: n1(c(ncc1)C)CCC1N(Cc2ccncc2)CCCC1
• Canonical SMILES: Cc1nccn1CCC1CCCCN1Cc1ccncc1
• InChI: InChI=1S/C17H24N4/c1-15-19-10-13-20(15)12-7-17-4-2-3-11-21(17)14-16-5-8-18-9-6-16/h5-6,8-10,13,17H,2-4,7,11-12,14H2,1H3
• InChIKey: GUSHDGIGDWDXQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2628078
• LogD (pH = 7.4): -0.030037014
• Log P: 1.6970547
• 摩尔折射率: 85.5026 cm^3
• 极化性: 33.05832 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.17
• LOG S: 0.03
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5