1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-2-(1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 527291
• 分子式: C18H21F2N3O
• 平均质量: 333.3756464
• 单一同位素质量: 333.16526875
• SMILES: N1(C(=O)Cn2cncc2)CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)Cn1cncc1
• InChI: InChI=1S/C18H21F2N3O/c19-16-6-5-15(17(20)10-16)4-3-14-2-1-8-23(11-14)18(24)12-22-9-7-21-13-22/h5-7,9-10,13-14H,1-4,8,11-12H2
• InChIKey: HLHJSZHMZPUOOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-2-(imidazol-1-yl)ethanone
• 别名: 3-[2-(2,4-difluorophenyl)ethyl]-1-(1H-imidazol-1-ylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1967185
• LogD (pH = 7.4): 2.6611521
• Log P: 2.7205288
• 摩尔折射率: 87.9531 cm^3
• 极化性: 33.08876 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.12
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5