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

• ChemBase编号: 478695
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(n(ccn1)C(C)C)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: CC(n1ccnc1CN1CCCC(C1)OCc1cccnc1)C
• InChI: InChI=1S/C18H26N4O/c1-15(2)22-10-8-20-18(22)13-21-9-4-6-17(12-21)23-14-16-5-3-7-19-11-16/h3,5,7-8,10-11,15,17H,4,6,9,12-14H2,1-2H3
• InChIKey: IGTCJJJYNGVYBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-[({1-[(1-isopropylimidazol-2-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 3-[({1-[(1-isopropyl-1H-imidazol-2-yl)methyl]-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): 0.31768692
• LogD (pH = 7.4): 1.6397954
• Log P: 1.7917877
• 摩尔折射率: 91.657 cm^3
• 极化性: 35.656055 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: 1.83
• LOG S: -0.75
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6