1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-4-(1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 755494
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: N1(C(=O)CCCn2cncc2)CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)CCCn1cncc1
• InChI: InChI=1S/C19H24FN3O/c20-18-5-3-16(4-6-18)14-17-7-11-23(12-8-17)19(24)2-1-10-22-13-9-21-15-22/h3-6,9,13,15,17H,1-2,7-8,10-12,14H2
• InChIKey: RIYORRRYCRGSHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-4-(1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-4-(imidazol-1-yl)butan-1-one
• 别名: 4-(4-fluorobenzyl)-1-[4-(1H-imidazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0481138
• LogD (pH = 7.4): 2.5122802
• Log P: 2.5809784
• 摩尔折射率: 92.6671 cm^3
• 极化性: 35.21222 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.05
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6