1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-4-(1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 337571
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: N1(C(=O)CCCn2cncc2)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)CCCn1cncc1
• InChI: InChI=1S/C19H24FN3O2/c20-17-5-7-18(8-6-17)25-14-16-3-1-11-23(13-16)19(24)4-2-10-22-12-9-21-15-22/h5-9,12,15-16H,1-4,10-11,13-14H2
• InChIKey: KQIFVFOKIMNMEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-4-(1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-4-(imidazol-1-yl)butan-1-one
• 别名: 3-[(4-fluorophenoxy)methyl]-1-[4-(1H-imidazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4867246
• LogD (pH = 7.4): 1.950891
• Log P: 2.0195892
• 摩尔折射率: 93.9839 cm^3
• 极化性: 35.98488 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.84
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7