2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}acetamide

• ChemBase编号: 730383
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCNc1nccc(c1)C)CC(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCCNc1nccc(c1)C
• InChI: InChI=1S/C19H31N5O2/c1-14-5-6-20-16(11-14)21-7-8-22-17(25)12-15-18(26)23-9-10-24(15)13-19(2,3)4/h5-6,11,15H,7-10,12-13H2,1-4H3,(H,20,21)(H,22,25)(H,23,26)
• InChIKey: QJPVFPDIEXBBCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-{2-[(4-methyl-2-pyridinyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.174681
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.097323
• LogD (pH = 7.4): 0.5024676
• Log P: 1.0440565
• 摩尔折射率: 103.6937 cm^3
• 极化性: 39.49421 Å^3
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.75
• LOG S: -2.48
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 8