2-({2-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 834978
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(n(ccn1)Cc1ncccc1)c1cc(CN2CCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H24N4O/c1-26-20-8-7-17(14-18(20)15-24-11-4-5-12-24)21-23-10-13-25(21)16-19-6-2-3-9-22-19/h2-3,6-10,13-14H,4-5,11-12,15-16H2,1H3
• InChIKey: KAILMMXBSWMJMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.66004217
• LogD (pH = 7.4): 1.665543
• Log P: 2.8810177
• 摩尔折射率: 113.4915 cm^3
• 极化性: 40.403416 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -1.07
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6