2-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-2-yl}pyridine

• ChemBase编号: 482747
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: c1(c(nc[nH]1)C)CN1C(c2ncccc2)CCCC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C15H20N4/c1-12-14(18-11-17-12)10-19-9-5-3-7-15(19)13-6-2-4-8-16-13/h2,4,6,8,11,15H,3,5,7,9-10H2,1H3,(H,17,18)
• InChIKey: NIIYEISGRIAUML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-2-yl}pyridine
• IUPAC传统名: 2-{1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-2-yl}pyridine
• 别名: 2-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-2-yl}pyridine

理论计算性质

JChem

• Acid pKa: 14.055182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15959764
• LogD (pH = 7.4): 1.3068802
• Log P: 1.4981389
• 摩尔折射率: 75.8453 cm^3
• 极化性: 29.450941 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.78
• LOG S: 0.57
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3