1-[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-2,2-dimethylpropan-1-one

• ChemBase编号: 859863
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: N1(C(=O)C(C)(C)C)CC(C(=O)c2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)C(=O)C(C)(C)C
• InChI: InChI=1S/C19H27NO4/c1-19(2,3)18(22)20-10-6-7-13(12-20)17(21)15-9-8-14(23-4)11-16(15)24-5/h8-9,11,13H,6-7,10,12H2,1-5H3
• InChIKey: QJWQMHRPHUBWPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
• 别名: (2,4-dimethoxyphenyl)[1-(2,2-dimethylpropanoyl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.108238
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.884514
• LogD (pH = 7.4): 2.8845148
• Log P: 2.8845148
• 摩尔折射率: 92.9331 cm^3
• 极化性: 36.159107 Å^3
• 极化表面积: 55.84 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: 3.05
• LOG S: -4.24
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5