3-(4-tert-butylbenzoyl)-1-(1,2-oxazol-3-ylmethyl)piperidine

• ChemBase编号: 383999
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C1(C(=O)c2ccc(C(C)(C)C)cc2)CN(Cc2nocc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)C1CCCN(C1)Cc1nocc1
• InChI: InChI=1S/C20H26N2O2/c1-20(2,3)17-8-6-15(7-9-17)19(23)16-5-4-11-22(13-16)14-18-10-12-24-21-18/h6-10,12,16H,4-5,11,13-14H2,1-3H3
• InChIKey: DUOVSWSCNLLFBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-tert-butylbenzoyl)-1-(1,2-oxazol-3-ylmethyl)piperidine
• IUPAC传统名: 3-(4-tert-butylbenzoyl)-1-(1,2-oxazol-3-ylmethyl)piperidine
• 别名: (4-tert-butylphenyl)[1-(3-isoxazolylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.598269
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6909428
• LogD (pH = 7.4): 3.8145614
• Log P: 3.8889732
• 摩尔折射率: 96.2314 cm^3
• 极化性: 36.929626 Å^3
• 极化表面积: 46.34 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: 3.94
• LOG S: -3.13
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5