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

• ChemBase编号: 549298
• 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)nc(oc1C)C
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1nc(oc1C)C
• InChI: InChI=1S/C19H23FN2O2/c1-13-18(21-14(2)24-13)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: IPCCWLRGWSYTSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-oxazole-4-carbonyl)-3-[2-(4-fluorophenyl)ethyl]piperidine
• IUPAC传统名: 1-(dimethyl-1,3-oxazole-4-carbonyl)-3-[2-(4-fluorophenyl)ethyl]piperidine
• 别名: 1-[(2,5-dimethyl-1,3-oxazol-4-yl)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): 3.302588
• LogD (pH = 7.4): 3.3025882
• Log P: 3.3025882
• 摩尔折射率: 90.9846 cm^3
• 极化性: 34.04478 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: 2.0
• LOG S: -3.32
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4