methyl 2-{1-[2-(cycloheptylcarbamoyl)ethyl]-3-oxopiperazin-2-yl}acetate

• ChemBase编号: 402646
• 分子式: C17H29N3O4
• 平均质量: 339.42986
• 单一同位素质量: 339.21580642
• SMILES: C1(C(=O)NCCN1CCC(=O)NC1CCCCCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1N(CCNC1=O)CCC(=O)NC1CCCCCC1
• InChI: InChI=1S/C17H29N3O4/c1-24-16(22)12-14-17(23)18-9-11-20(14)10-8-15(21)19-13-6-4-2-3-5-7-13/h13-14H,2-12H2,1H3,(H,18,23)(H,19,21)
• InChIKey: VJMRWZUOJCWUFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[2-(cycloheptylcarbamoyl)ethyl]-3-oxopiperazin-2-yl}acetate
• IUPAC传统名: methyl 2-{1-[2-(cycloheptylcarbamoyl)ethyl]-3-oxopiperazin-2-yl}acetate
• 别名: methyl {1-[3-(cycloheptylamino)-3-oxopropyl]-3-oxopiperazin-2-yl}acetate

理论计算性质

JChem

• Acid pKa: 13.939883
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46323842
• LogD (pH = 7.4): 0.33170348
• Log P: 0.36177635
• 摩尔折射率: 89.2391 cm^3
• 极化性: 35.339603 Å^3
• 极化表面积: 87.74 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: 2.12
• LOG S: -3.49
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7