1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]but-3-en-1-one

• ChemBase编号: 729941
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: N1(C(=O)CC=C)CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: C=CCC(=O)N1CCCC(C1)C(=O)c1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C19H25NO3/c1-5-7-17(21)20-9-6-8-15(12-20)18(22)16-10-13(2)19(23-4)14(3)11-16/h5,10-11,15H,1,6-9,12H2,2-4H3
• InChIKey: FQAKESMMDMMCMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]but-3-en-1-one
• IUPAC传统名: 1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]but-3-en-1-one
• 别名: [1-(3-butenoyl)-3-piperidinyl](4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.631578
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1106088
• LogD (pH = 7.4): 3.110609
• Log P: 3.110609
• 摩尔折射率: 92.1219 cm^3
• 极化性: 35.07981 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: 3.31
• LOG S: -3.29
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4