1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[2-(3-fluorophenyl)ethyl]piperidine

• ChemBase编号: 623720
• 分子式: C18H23FN2O3S
• 平均质量: 366.4502232
• 单一同位素质量: 366.14134183
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C18H23FN2O3S/c1-13-18(14(2)24-20-13)25(22,23)21-10-4-6-16(12-21)9-8-15-5-3-7-17(19)11-15/h3,5,7,11,16H,4,6,8-10,12H2,1-2H3
• InChIKey: JYZPWAPCCQRUAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[2-(3-fluorophenyl)ethyl]piperidine
• IUPAC传统名: 1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-3-[2-(3-fluorophenyl)ethyl]piperidine
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-[2-(3-fluorophenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1030858
• LogD (pH = 7.4): 3.1030877
• Log P: 3.103088
• 摩尔折射率: 95.3195 cm^3
• 极化性: 36.530113 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 0
• Log P: 3.93
• LOG S: -4.14
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4