1-(dimethyl-1,2-oxazole-4-carbonyl)-3-[2-(4-fluorophenyl)ethyl]piperidine

• ChemBase编号: 640709
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)c(onc1C)C
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C19H23FN2O2/c1-13-18(14(2)24-21-13)19(23)22-11-3-4-16(12-22)6-5-15-7-9-17(20)10-8-15/h7-10,16H,3-6,11-12H2,1-2H3
• InChIKey: ZBNMIBZVNKKWQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.347688
• LogD (pH = 7.4): 3.3476973
• Log P: 3.3476973
• 摩尔折射率: 92.24 cm^3
• 极化性: 34.041058 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.95
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4