3-[2-(3,4-difluorophenyl)ethyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine

• ChemBase编号: 820966
• 分子式: C18H20F2N2O2
• 平均质量: 334.3604064
• 单一同位素质量: 334.14928433
• SMILES: c1(C(=O)N2CC(CCc3cc(c(cc3)F)F)CCC2)c(nco1)C
• Canonical SMILES: Fc1ccc(cc1F)CCC1CCCN(C1)C(=O)c1ocnc1C
• InChI: InChI=1S/C18H20F2N2O2/c1-12-17(24-11-21-12)18(23)22-8-2-3-14(10-22)5-4-13-6-7-15(19)16(20)9-13/h6-7,9,11,14H,2-5,8,10H2,1H3
• InChIKey: IWRKFRVGDBOTAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine
• IUPAC传统名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine
• 别名: 3-[2-(3,4-difluorophenyl)ethyl]-1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.788185
• LogD (pH = 7.4): 2.7881851
• Log P: 2.7881851
• 摩尔折射率: 86.4516 cm^3
• 极化性: 32.02573 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: 2.83
• LOG S: -4.89
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4