3-(dimethyl-1,2-oxazol-4-yl)-1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 415693
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C21H27FN2O2/c1-15-20(16(2)26-23-15)10-11-21(25)24-12-4-6-18(14-24)9-8-17-5-3-7-19(22)13-17/h3,5,7,13,18H,4,6,8-12,14H2,1-2H3
• InChIKey: VJGKTCDXTLQDBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-3-[2-(3-fluorophenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7723773
• LogD (pH = 7.4): 3.7724307
• Log P: 3.7724314
• 摩尔折射率: 100.8924 cm^3
• 极化性: 37.91544 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -5.37
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6