2-methyl-6-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 513905
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(C(=O)C2CN(Cc3nc(ccc3)C)CCC2)n(ccn1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C17H22N4O/c1-13-5-3-7-15(19-13)12-21-9-4-6-14(11-21)16(22)17-18-8-10-20(17)2/h3,5,7-8,10,14H,4,6,9,11-12H2,1-2H3
• InChIKey: LBPXNZJOAPIKIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 2-methyl-6-{[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]methyl}pyridine
• 别名: (1-methyl-1H-imidazol-2-yl){1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.793558
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.053222958
• LogD (pH = 7.4): 1.2538134
• Log P: 1.3758203
• 摩尔折射率: 85.8868 cm^3
• 极化性: 33.112045 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 0.75
• LOG S: 0.29
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4