2-(4-fluorophenoxy)-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 845701
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(C2CN(C(=O)COc3ccc(F)cc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)COc1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O3/c1-25-12-11-22-10-8-21-19(22)15-3-2-9-23(13-15)18(24)14-26-17-6-4-16(20)5-7-17/h4-8,10,15H,2-3,9,11-14H2,1H3
• InChIKey: PVCBRWAOHFUTLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxy)-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-fluorophenoxy)-1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 1-[(4-fluorophenoxy)acetyl]-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• Acid pKa: 16.580114
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0249698
• LogD (pH = 7.4): 1.6557533
• Log P: 1.6835742
• 摩尔折射率: 95.4157 cm^3
• 极化性: 36.62783 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.03
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7