2-(2,3-difluorophenyl)-1-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 413189
• 分子式: C18H21F2N3O3
• 平均质量: 365.3744464
• 单一同位素质量: 365.15509799
• SMILES: n1c(onc1CCOC)C1CN(C(=O)Cc2c(c(F)ccc2)F)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)C(=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C18H21F2N3O3/c1-25-9-7-15-21-18(26-22-15)13-5-3-8-23(11-13)16(24)10-12-4-2-6-14(19)17(12)20/h2,4,6,13H,3,5,7-11H2,1H3
• InChIKey: VVXYIZOXARYSOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenyl)-1-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2,3-difluorophenyl)-1-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone
• 别名: 1-[(2,3-difluorophenyl)acetyl]-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4581108
• LogD (pH = 7.4): 2.4581108
• Log P: 2.4581108
• 摩尔折射率: 91.8902 cm^3
• 极化性: 34.04488 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.19
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6