ethyl 2-(1-{2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamido}cyclohexyl)acetate

• ChemBase编号: 642720
• 分子式: C22H32N4O4
• 平均质量: 416.51388
• 单一同位素质量: 416.24235552
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1(CC(=O)OCC)CCCCC1)Cc1cnccc1
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)CC1C(=O)NCCN1Cc1cccnc1
• InChI: InChI=1S/C22H32N4O4/c1-2-30-20(28)14-22(8-4-3-5-9-22)25-19(27)13-18-21(29)24-11-12-26(18)16-17-7-6-10-23-15-17/h6-7,10,15,18H,2-5,8-9,11-14,16H2,1H3,(H,24,29)(H,25,27)
• InChIKey: DCHGCADWTCUNKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamido}cyclohexyl)acetate
• IUPAC传统名: ethyl 2-(1-{2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamido}cyclohexyl)acetate
• 别名: ethyl [1-({[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]acetyl}amino)cyclohexyl]acetate

理论计算性质

JChem

• Acid pKa: 13.837189
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21668547
• LogD (pH = 7.4): 0.6934485
• Log P: 0.7045851
• 摩尔折射率: 111.732 cm^3
• 极化性: 44.012314 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.52
• LOG S: -0.79
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 7