N,N-diethyl-2-{4-[(2S)-4-ethyl-2-methyl-3-oxopiperazine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetamide

• ChemBase编号: 422274
• 分子式: C16H26N6O3
• 平均质量: 350.41604
• 单一同位素质量: 350.20663872
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC2)CC)C)nnn(c1)CC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCN(C(=O)[C@@H]1C)CC)CC
• InChI: InChI=1S/C16H26N6O3/c1-5-19(6-2)14(23)11-21-10-13(17-18-21)16(25)22-9-8-20(7-3)15(24)12(22)4/h10,12H,5-9,11H2,1-4H3/t12-/m0/s1
• InChIKey: ZCMBKKCTWQXMLB-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-{4-[(2S)-4-ethyl-2-methyl-3-oxopiperazine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetamide
• IUPAC传统名: N,N-diethyl-2-{4-[(2S)-4-ethyl-2-methyl-3-oxopiperazine-1-carbonyl]-1,2,3-triazol-1-yl}acetamide
• 别名: N,N-diethyl-2-(4-{[(2S)-4-ethyl-2-methyl-3-oxo-1-piperazinyl]carbonyl}-1H-1,2,3-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.629253
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5914785
• LogD (pH = 7.4): -0.5914784
• Log P: -0.5914784
• 摩尔折射率: 103.9893 cm^3
• 极化性: 34.838722 Å^3
• 极化表面积: 91.64 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: 6
• 质子供体: 0
• Log P: 0.67
• LOG S: -0.14
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 3