ethyl 4-({[1-(pyrazin-2-yl)piperidin-3-yl]carbamoyl}amino)benzoate

• ChemBase编号: 657645
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(c2nccnc2)CC(NC(=O)Nc2ccc(C(=O)OCC)cc2)CCC1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C19H23N5O3/c1-2-27-18(25)14-5-7-15(8-6-14)22-19(26)23-16-4-3-11-24(13-16)17-12-20-9-10-21-17/h5-10,12,16H,2-4,11,13H2,1H3,(H2,22,23,26)
• InChIKey: JGLVVNSOXCWURH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[1-(pyrazin-2-yl)piperidin-3-yl]carbamoyl}amino)benzoate
• IUPAC传统名: ethyl 4-({[1-(pyrazin-2-yl)piperidin-3-yl]carbamoyl}amino)benzoate
• 别名: ethyl 4-({[(1-pyrazin-2-ylpiperidin-3-yl)amino]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 12.765957
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9957036
• LogD (pH = 7.4): 1.9958104
• Log P: 1.9958136
• 摩尔折射率: 102.9968 cm^3
• 极化性: 38.214314 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.13
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6