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

• ChemBase编号: 773955
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCNc1c(cncc1)C)CC1CCCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCCNc1ccncc1C
• InChI: InChI=1S/C21H33N5O2/c1-16-14-22-8-7-18(16)23-9-10-24-20(27)13-19-21(28)25-11-12-26(19)15-17-5-3-2-4-6-17/h7-8,14,17,19H,2-6,9-13,15H2,1H3,(H,22,23)(H,24,27)(H,25,28)
• InChIKey: SAPYQOCKLUUQMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.241701
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2618985
• LogD (pH = 7.4): -0.4935467
• Log P: 0.94157827
• 摩尔折射率: 110.9829 cm^3
• 极化性: 42.445206 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: 1.6
• LOG S: -3.39
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 8