3-(4-tert-butylbenzoyl)-1-cyclobutylpiperidine

• ChemBase编号: 460989
• 分子式: C20H29NO
• 平均质量: 299.45036
• 单一同位素质量: 299.22491455
• SMILES: N1(CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1)C1CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)C1CCCN(C1)C1CCC1
• InChI: InChI=1S/C20H29NO/c1-20(2,3)17-11-9-15(10-12-17)19(22)16-6-5-13-21(14-16)18-7-4-8-18/h9-12,16,18H,4-8,13-14H2,1-3H3
• InChIKey: OFAKQYNSJPVCLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-tert-butylbenzoyl)-1-cyclobutylpiperidine
• IUPAC传统名: 3-(4-tert-butylbenzoyl)-1-cyclobutylpiperidine
• 别名: (4-tert-butylphenyl)(1-cyclobutyl-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.599855
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5972476
• LogD (pH = 7.4): 3.3000226
• Log P: 4.628616
• 摩尔折射率: 92.5112 cm^3
• 极化性: 36.187103 Å^3
• 极化表面积: 20.31 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: 2
• 质子供体: 0
• Log P: 4.91
• LOG S: -4.06
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4