1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-N-(3-fluorophenyl)piperidin-3-amine

• ChemBase编号: 416049
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(C(=O)N2CC(Nc3cc(F)ccc3)CCC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCCC(C1)Nc1cccc(c1)F)C
• InChI: InChI=1S/C18H22FN3O2/c1-3-16-17(12(2)24-21-16)18(23)22-9-5-8-15(11-22)20-14-7-4-6-13(19)10-14/h4,6-7,10,15,20H,3,5,8-9,11H2,1-2H3
• InChIKey: MQAYPQMKEOGPJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-N-(3-fluorophenyl)piperidin-3-amine
• IUPAC传统名: 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-N-(3-fluorophenyl)piperidin-3-amine
• 别名: 1-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-N-(3-fluorophenyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 19.943386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5417123
• LogD (pH = 7.4): 2.549911
• Log P: 2.5500164
• 摩尔折射率: 92.4503 cm^3
• 极化性: 33.4403 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 3.01
• LOG S: -4.51
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3