N-(2,5-dimethylphenyl)-3-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}-3-oxopropanamide

• ChemBase编号: 832900
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: C(=O)(N1CCC(C(N2CCN(CC2)C)C)CC1)CC(=O)Nc1c(ccc(c1)C)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)CC(=O)Nc1cc(C)ccc1C)C
• InChI: InChI=1S/C23H36N4O2/c1-17-5-6-18(2)21(15-17)24-22(28)16-23(29)27-9-7-20(8-10-27)19(3)26-13-11-25(4)12-14-26/h5-6,15,19-20H,7-14,16H2,1-4H3,(H,24,28)
• InChIKey: QZPYWGRPJBXCCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-3-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}-3-oxopropanamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-3-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}-3-oxopropanamide
• 别名: N-(2,5-dimethylphenyl)-3-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}-3-oxopropanamide

理论计算性质

JChem

• 摩尔折射率: 119.7011 cm^3
• 极化性: 45.482513 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.140609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.81309134
• LogD (pH = 7.4): 0.60132915
• Log P: 2.5215385

Provided by Chembridge

• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.76