2-(4-{[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenoxymethyl)pyridine

• ChemBase编号: 678486
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1cn(cc1)CC1CCN(Cc2ccc(OCc3ncccc3)cc2)CC1
• Canonical SMILES: c1ccc(nc1)COc1ccc(cc1)CN1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C22H26N4O/c1-2-10-24-21(3-1)17-27-22-6-4-19(5-7-22)15-25-12-8-20(9-13-25)16-26-14-11-23-18-26/h1-7,10-11,14,18,20H,8-9,12-13,15-17H2
• InChIKey: NBINGDZPSWKCDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenoxymethyl)pyridine
• IUPAC传统名: 2-(4-{[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenoxymethyl)pyridine
• 别名: 2-[(4-{[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenoxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7773062
• LogD (pH = 7.4): 1.2594852
• Log P: 2.7209332
• 摩尔折射率: 107.1879 cm^3
• 极化性: 41.562916 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -1.39
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7