N-(3-{[(2,2-dimethylpropyl)amino]methyl}-5-(4-methylpiperazine-1-carbonyl)phenyl)acetamide

• ChemBase编号: 333372
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C(=O)(c1cc(NC(=O)C)cc(c1)CNCC(C)(C)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cc(CNCC(C)(C)C)cc(c1)NC(=O)C
• InChI: InChI=1S/C20H32N4O2/c1-15(25)22-18-11-16(13-21-14-20(2,3)4)10-17(12-18)19(26)24-8-6-23(5)7-9-24/h10-12,21H,6-9,13-14H2,1-5H3,(H,22,25)
• InChIKey: FLUCXZOSCQYKGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(2,2-dimethylpropyl)amino]methyl}-5-(4-methylpiperazine-1-carbonyl)phenyl)acetamide
• IUPAC传统名: N-(3-{[(2,2-dimethylpropyl)amino]methyl}-5-(4-methylpiperazine-1-carbonyl)phenyl)acetamide
• 别名: N-{3-{[(2,2-dimethylpropyl)amino]methyl}-5-[(4-methyl-1-piperazinyl)carbonyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.915374
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8552346
• LogD (pH = 7.4): -0.17310189
• Log P: 1.536721
• 摩尔折射率: 107.2332 cm^3
• 极化性: 40.614483 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.05
• LOG S: -2.49
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6