N-[1-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)piperidin-3-yl]acetamide

• ChemBase编号: 642365
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: c1(cc(c(cc1C)C)CN1CCN(CC1)C)CN1CC(NC(=O)C)CCC1
• Canonical SMILES: CN1CCN(CC1)Cc1cc(CN2CCCC(C2)NC(=O)C)c(cc1C)C
• InChI: InChI=1S/C22H36N4O/c1-17-12-18(2)21(13-20(17)14-25-10-8-24(4)9-11-25)15-26-7-5-6-22(16-26)23-19(3)27/h12-13,22H,5-11,14-16H2,1-4H3,(H,23,27)
• InChIKey: WDMVDXOCIZUCLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)piperidin-3-yl]acetamide
• IUPAC传统名: N-[1-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)piperidin-3-yl]acetamide
• 别名: N-(1-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]benzyl}piperidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.868258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2743287
• LogD (pH = 7.4): 0.21570055
• Log P: 2.217429
• 摩尔折射率: 113.8807 cm^3
• 极化性: 43.981106 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 0.7
• LOG S: -2.51
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5