4-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-(4-methoxy-3-methylphenyl)pyridine

• ChemBase编号: 683384
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: N1(CC(c2cc(c3cc(c(cc3)OC)C)ncc2)CC1)Cc1ncc[nH]1
• Canonical SMILES: COc1ccc(cc1C)c1nccc(c1)C1CCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C21H24N4O/c1-15-11-17(3-4-20(15)26-2)19-12-16(5-7-22-19)18-6-10-25(13-18)14-21-23-8-9-24-21/h3-5,7-9,11-12,18H,6,10,13-14H2,1-2H3,(H,23,24)
• InChIKey: HYGZXXSZUVNTLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-(4-methoxy-3-methylphenyl)pyridine
• IUPAC传统名: 4-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-(4-methoxy-3-methylphenyl)pyridine
• 别名: 4-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-(4-methoxy-3-methylphenyl)pyridine

理论计算性质

JChem

• Acid pKa: 12.618487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77782583
• LogD (pH = 7.4): 2.4080322
• Log P: 2.9450667
• 摩尔折射率: 103.1018 cm^3
• 极化性: 41.029987 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.39
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5