N-(1H-1,2,3-benzotriazol-4-yl)-2-butyl-4-methyl-3-oxopiperazine-1-carboxamide

• ChemBase编号: 427099
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: N1(C(=O)Nc2c3nn[nH]c3ccc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CN1CCN(C(C1=O)CCCC)C(=O)Nc1cccc2c1nn[nH]2
• InChI: InChI=1S/C16H22N6O2/c1-3-4-8-13-15(23)21(2)9-10-22(13)16(24)17-11-6-5-7-12-14(11)19-20-18-12/h5-7,13H,3-4,8-10H2,1-2H3,(H,17,24)(H,18,19,20)
• InChIKey: JVOTVPYLOAEJRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,2,3-benzotriazol-4-yl)-2-butyl-4-methyl-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(1H-1,2,3-benzotriazol-4-yl)-2-butyl-4-methyl-3-oxopiperazine-1-carboxamide
• 别名: N-1H-1,2,3-benzotriazol-4-yl-2-butyl-4-methyl-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.488241
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5796547
• LogD (pH = 7.4): 1.5468835
• Log P: 1.580091
• 摩尔折射率: 91.3423 cm^3
• 极化性: 35.010597 Å^3
• 极化表面积: 94.22 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: 1.05
• LOG S: -2.51
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 4