N-cyclopropyl-1-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazine-2-carboxamide

• ChemBase编号: 642732
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCNCC1C(=O)NC1CC1
• InChI: InChI=1S/C18H26N4O3/c1-4-14-11(2)9-13(17(24)21(14)3)18(25)22-8-7-19-10-15(22)16(23)20-12-5-6-12/h9,12,15,19H,4-8,10H2,1-3H3,(H,20,23)
• InChIKey: DLEQHRZQWKNBBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(6-ethyl-1,5-dimethyl-2-oxopyridine-3-carbonyl)piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.203049
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0993996
• LogD (pH = 7.4): -0.69389683
• Log P: -0.52754384
• 摩尔折射率: 95.7724 cm^3
• 极化性: 36.392532 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.67
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 4