4-(3-fluorophenoxy)-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine

• ChemBase编号: 776316
• 分子式: C16H20FN3O
• 平均质量: 289.3479032
• 单一同位素质量: 289.1590405
• SMILES: c1(c(nc[nH]1)C)CN1CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1CCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C16H20FN3O/c1-12-16(19-11-18-12)10-20-7-5-14(6-8-20)21-15-4-2-3-13(17)9-15/h2-4,9,11,14H,5-8,10H2,1H3,(H,18,19)
• InChIKey: CKZIQMCARMGWOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenoxy)-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-(3-fluorophenoxy)-1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidine
• 别名: 4-(3-fluorophenoxy)-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.05568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.59291667
• LogD (pH = 7.4): 1.1741731
• Log P: 1.642457
• 摩尔折射率: 80.2251 cm^3
• 极化性: 30.6821 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.11
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4