1-{4-[(2-fluorophenyl)methyl]piperidin-1-yl}-4-(1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 545580
• 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(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1F)CCCn1cncc1
• InChI: InChI=1S/C19H24FN3O/c20-18-5-2-1-4-17(18)14-16-7-11-23(12-8-16)19(24)6-3-10-22-13-9-21-15-22/h1-2,4-5,9,13,15-16H,3,6-8,10-12,14H2
• InChIKey: CXXONNXOSQVWGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-fluorophenyl)methyl]piperidin-1-yl}-4-(1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[(2-fluorophenyl)methyl]piperidin-1-yl}-4-(imidazol-1-yl)butan-1-one
• 别名: 4-(2-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: 35.21395 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