1-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-methoxyethan-1-one

• ChemBase编号: 739995
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: N1(C(=O)COC)CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C19H27NO3/c1-19(2,3)16-9-7-14(8-10-16)18(22)15-6-5-11-20(12-15)17(21)13-23-4/h7-10,15H,5-6,11-13H2,1-4H3
• InChIKey: HYWSMOKHSYDGOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-methoxyethanone
• 别名: (4-tert-butylphenyl)[1-(methoxyacetyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.49769
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7712557
• LogD (pH = 7.4): 2.7712557
• Log P: 2.7712557
• 摩尔折射率: 91.4236 cm^3
• 极化性: 35.41102 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -2.55
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4