ethyl 4-{2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamido}piperidine-1-carboxylate

• ChemBase编号: 503831
• 分子式: C21H36N4O4
• 平均质量: 408.53494
• 单一同位素质量: 408.27365565
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCN(C(=O)OCC)CC1)CC1CCCCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)CC1N(CCNC1=O)CC1CCCCC1
• InChI: InChI=1S/C21H36N4O4/c1-2-29-21(28)24-11-8-17(9-12-24)23-19(26)14-18-20(27)22-10-13-25(18)15-16-6-4-3-5-7-16/h16-18H,2-15H2,1H3,(H,22,27)(H,23,26)
• InChIKey: CNJOOLQFRPDWDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamido}piperidine-1-carboxylate
• 别名: ethyl 4-({[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]acetyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.398219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5397443
• LogD (pH = 7.4): 0.15303068
• Log P: 0.6011299
• 摩尔折射率: 109.9103 cm^3
• 极化性: 43.107777 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.07
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5