1-(4-methoxyphenyl)-4-[3-(phenylamino)piperidin-1-yl]butane-1,4-dione

• ChemBase编号: 492461
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)OC)CC(Nc2ccccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-27-20-11-9-17(10-12-20)21(25)13-14-22(26)24-15-5-8-19(16-24)23-18-6-3-2-4-7-18/h2-4,6-7,9-12,19,23H,5,8,13-16H2,1H3
• InChIKey: HBQDWAZRROKJAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-[3-(phenylamino)piperidin-1-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-methoxyphenyl)-4-[3-(phenylamino)piperidin-1-yl]butane-1,4-dione
• 别名: 4-(3-anilino-1-piperidinyl)-1-(4-methoxyphenyl)-4-oxo-1-butanone

理论计算性质

JChem

• Acid pKa: 15.141829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5381744
• LogD (pH = 7.4): 2.5780253
• Log P: 2.578558
• 摩尔折射率: 106.9269 cm^3
• 极化性: 40.68585 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.21
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6