4-[1-(4-methyl-1H-imidazole-5-carbonyl)piperidin-4-yl]pyridine

• ChemBase编号: 343693
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: c1(C(=O)N2CCC(CC2)c2ccncc2)c(nc[nH]1)C
• Canonical SMILES: O=C(c1[nH]cnc1C)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C15H18N4O/c1-11-14(18-10-17-11)15(20)19-8-4-13(5-9-19)12-2-6-16-7-3-12/h2-3,6-7,10,13H,4-5,8-9H2,1H3,(H,17,18)
• InChIKey: ODTKHBYNIOJAJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.92397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.011071704
• LogD (pH = 7.4): 0.25382853
• Log P: 0.25765628
• 摩尔折射率: 76.9823 cm^3
• 极化性: 28.924263 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.51
• LOG S: -0.31
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2