3-(4-tert-butylbenzoyl)-1-(oxan-4-yl)piperidine

• ChemBase编号: 576219
• 分子式: C21H31NO2
• 平均质量: 329.47634
• 单一同位素质量: 329.23547924
• SMILES: N1(CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1)C1CCOCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)C1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C21H31NO2/c1-21(2,3)18-8-6-16(7-9-18)20(23)17-5-4-12-22(15-17)19-10-13-24-14-11-19/h6-9,17,19H,4-5,10-15H2,1-3H3
• InChIKey: IUGKDEVHTTZLRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-tert-butylbenzoyl)-1-(oxan-4-yl)piperidine
• IUPAC传统名: 3-(4-tert-butylbenzoyl)-1-(oxan-4-yl)piperidine
• 别名: (4-tert-butylphenyl)[1-(tetrahydro-2H-pyran-4-yl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.599817
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.47321305
• LogD (pH = 7.4): 2.0614076
• Log P: 3.679669
• 摩尔折射率: 99.1745 cm^3
• 极化性: 38.69846 Å^3
• 极化表面积: 29.54 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: 3.63
• LOG S: -3.31
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4