N-ethyl-2-[4-(1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazin-1-yl]acetamide

• ChemBase编号: 654477
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1ccc(n(c1=O)CC)C
• InChI: InChI=1S/C17H26N4O3/c1-4-18-15(22)12-19-8-10-20(11-9-19)16(23)14-7-6-13(3)21(5-2)17(14)24/h6-7H,4-5,8-12H2,1-3H3,(H,18,22)
• InChIKey: LHRPQNORSXKXMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-(1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-ethyl-2-[4-(1-ethyl-6-methyl-2-oxopyridine-3-carbonyl)piperazin-1-yl]acetamide
• 别名: N-ethyl-2-{4-[(1-ethyl-6-methyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.325764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2665825
• LogD (pH = 7.4): -0.8822396
• Log P: -0.87428445
• 摩尔折射率: 94.8018 cm^3
• 极化性: 35.276993 Å^3
• 极化表面积: 72.96 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: 0.14
• LOG S: -3.07
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5