2-(2,4-difluorophenyl)-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 640224
• 分子式: C19H23F2N3O
• 平均质量: 347.4022264
• 单一同位素质量: 347.18091881
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)Cc2c(cc(cc2)F)F)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(=O)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C19H23F2N3O/c1-13(2)24-10-7-22-19(24)14-5-8-23(9-6-14)18(25)11-15-3-4-16(20)12-17(15)21/h3-4,7,10,12-14H,5-6,8-9,11H2,1-2H3
• InChIKey: CZGNIWJSNFHJAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenyl)-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2,4-difluorophenyl)-1-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(2,4-difluorophenyl)acetyl]-4-(1-isopropyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1392317
• LogD (pH = 7.4): 2.779098
• Log P: 2.8081634
• 摩尔折射率: 92.6698 cm^3
• 极化性: 34.91075 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.95
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4