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

• ChemBase编号: 823983
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)C(N)(C)C)CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C(N)(C)C)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C20H30N2O2/c1-19(2,3)16-10-8-14(9-11-16)17(23)15-7-6-12-22(13-15)18(24)20(4,5)21/h8-11,15H,6-7,12-13,21H2,1-5H3
• InChIKey: AQCXAOJKEVLCLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-methylpropan-1-one
• 别名: (4-tert-butylphenyl)[1-(2-methylalanyl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.498106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3417861
• LogD (pH = 7.4): 1.9534277
• Log P: 3.0227776
• 摩尔折射率: 97.5371 cm^3
• 极化性: 38.092514 Å^3
• 极化表面积: 63.4 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: 1
• Log P: 3.3
• LOG S: -4.43
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 4