ethyl 4-[3-(ethylcarbamoyl)pyridin-2-yl]piperazine-1-carboxylate

• ChemBase编号: 403563
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(c(C(=O)NCC)cccn1)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCNC(=O)c1cccnc1N1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C15H22N4O3/c1-3-16-14(20)12-6-5-7-17-13(12)18-8-10-19(11-9-18)15(21)22-4-2/h5-7H,3-4,8-11H2,1-2H3,(H,16,20)
• InChIKey: WXOICWZUKRIBCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(ethylcarbamoyl)pyridin-2-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(ethylcarbamoyl)pyridin-2-yl]piperazine-1-carboxylate
• 别名: ethyl 4-{3-[(ethylamino)carbonyl]-2-pyridinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.211104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7999186
• LogD (pH = 7.4): 0.9372217
• Log P: 0.9393121
• 摩尔折射率: 84.0604 cm^3
• 极化性: 31.203543 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.59
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5