1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 578208
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1(C(C(=O)NCc2ccncc2)CNCC1)C(=O)CCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCNCC1C(=O)NCc1ccncc1
• InChI: InChI=1S/C19H26N6O2/c1-2-17-22-9-11-24(17)10-5-18(26)25-12-8-21-14-16(25)19(27)23-13-15-3-6-20-7-4-15/h3-4,6-7,9,11,16,21H,2,5,8,10,12-14H2,1H3,(H,23,27)
• InChIKey: SREUJVNMBHFTBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-[3-(2-ethylimidazol-1-yl)propanoyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• 别名: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-N-(4-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.846711
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.341459
• LogD (pH = 7.4): -1.0302331
• Log P: -0.6649966
• 摩尔折射率: 101.1366 cm^3
• 极化性: 39.245064 Å^3
• 极化表面积: 92.15 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: -0.62
• LOG S: -1.38
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7