3-{[(1-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase编号: 392309
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(n(cnc1)C(C)C)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: CC(n1cncc1CN1CCC(CC1)OCc1cccnc1)C
• InChI: InChI=1S/C18H26N4O/c1-15(2)22-14-20-11-17(22)12-21-8-5-18(6-9-21)23-13-16-4-3-7-19-10-16/h3-4,7,10-11,14-15,18H,5-6,8-9,12-13H2,1-2H3
• InChIKey: MOWOMJHMNPKGFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-[({1-[(3-isopropylimidazol-4-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• 别名: 3-[({1-[(1-isopropyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1544352
• LogD (pH = 7.4): 0.49789938
• Log P: 1.1812195
• 摩尔折射率: 92.4283 cm^3
• 极化性: 35.6552 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: 0.94
• LOG S: 0.01
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6