1-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one

• ChemBase编号: 405504
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: c1(CC(=O)N2CC(C(=O)c3ccc(C(C)(C)C)cc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Cc1c(C)noc1C)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H30N2O3/c1-15-20(16(2)28-24-15)13-21(26)25-12-6-7-18(14-25)22(27)17-8-10-19(11-9-17)23(3,4)5/h8-11,18H,6-7,12-14H2,1-5H3
• InChIKey: NHAQHYMDYKVUJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethanone
• 别名: (4-tert-butylphenyl){1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.498838
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4751463
• LogD (pH = 7.4): 3.4751933
• Log P: 3.475194
• 摩尔折射率: 110.8753 cm^3
• 极化性: 41.979065 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.8
• LOG S: -4.87
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5