2-{[(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 444012
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(cncc1)c1ccc(CN2CC(OCc3ncccc3)CCC2)cc1
• Canonical SMILES: C1CN(CC(C1)OCc1ccccn1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C21H24N4O/c1-2-10-23-19(4-1)16-26-21-5-3-12-24(15-21)14-18-6-8-20(9-7-18)25-13-11-22-17-25/h1-2,4,6-11,13,17,21H,3,5,12,14-16H2
• InChIKey: XSNJNWWXKKZDAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{[4-(imidazol-1-yl)phenyl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 2-[({1-[4-(1H-imidazol-1-yl)benzyl]-3-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.74270123
• LogD (pH = 7.4): 1.4110471
• Log P: 2.6846688
• 摩尔折射率: 112.7373 cm^3
• 极化性: 40.5079 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: 2.24
• LOG S: -1.35
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6