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

• ChemBase编号: 562094
• 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)NCCNc1ncccc1C)CC1CCCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCCNc1ncccc1C
• InChI: InChI=1S/C21H33N5O2/c1-16-6-5-9-23-20(16)24-11-10-22-19(27)14-18-21(28)25-12-13-26(18)15-17-7-3-2-4-8-17/h5-6,9,17-18H,2-4,7-8,10-15H2,1H3,(H,22,27)(H,23,24)(H,25,28)
• InChIKey: PYRHXXQJSZPNBS-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-2-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-{2-[(3-methyl-2-pyridinyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.168053
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9357059
• LogD (pH = 7.4): 0.8626425
• Log P: 1.5360358
• 摩尔折射率: 111.2964 cm^3
• 极化性: 42.449394 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: 1.59
• LOG S: -3.38
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 8