3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-4-phenylpyridine

• ChemBase编号: 858968
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(C(=O)N2CCC(c3ncc[nH]3)CC2)c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C(c1c(C)nccc1c1ccccc1)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C21H22N4O/c1-15-19(18(7-10-22-15)16-5-3-2-4-6-16)21(26)25-13-8-17(9-14-25)20-23-11-12-24-20/h2-7,10-12,17H,8-9,13-14H2,1H3,(H,23,24)
• InChIKey: KXCWCEKFSYHFHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.232384
• LogD (pH = 7.4): 2.0596902
• Log P: 2.1064582
• 摩尔折射率: 101.6923 cm^3
• 极化性: 39.883667 Å^3
• 极化表面积: 61.88 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: 1.19
• LOG S: -2.74
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3