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

• ChemBase编号: 429248
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCNc1cnccc1)CC1CCCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCCNc1cccnc1
• InChI: InChI=1S/C20H31N5O2/c26-19(23-10-9-22-17-7-4-8-21-14-17)13-18-20(27)24-11-12-25(18)15-16-5-2-1-3-6-16/h4,7-8,14,16,18,22H,1-3,5-6,9-13,15H2,(H,23,26)(H,24,27)
• InChIKey: ZYJFJJWGVBQSSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(pyridin-3-ylamino)ethyl]acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-[2-(3-pyridinylamino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.212248
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0672278
• LogD (pH = 7.4): -0.08013538
• Log P: 0.4281569
• 摩尔折射率: 105.9417 cm^3
• 极化性: 40.686188 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: -0.31
• LOG S: -2.97
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 8