1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 857548
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2onc(c2)C)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C20H24FN3O3/c1-14-10-18(27-22-14)13-23(2)20(26)16-6-7-19(25)24(12-16)9-8-15-4-3-5-17(21)11-15/h3-5,10-11,16H,6-9,12-13H2,1-2H3
• InChIKey: IKDTWXQZNVXEKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4039184
• LogD (pH = 7.4): 1.4039229
• Log P: 1.403923
• 摩尔折射率: 99.5647 cm^3
• 极化性: 37.48951 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.96
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6