N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

• ChemBase编号: 345719
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)CC1C(=O)NCCN1CCC(C)C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N(Cc1nncn1C(C)C)C)C
• InChI: InChI=1S/C18H32N6O2/c1-13(2)6-8-23-9-7-19-18(26)15(23)10-17(25)22(5)11-16-21-20-12-24(16)14(3)4/h12-15H,6-11H2,1-5H3,(H,19,26)
• InChIKey: VFBBPYNQQHCDKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.928653
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1128612
• LogD (pH = 7.4): -0.506965
• Log P: -0.19258183
• 摩尔折射率: 102.5644 cm^3
• 极化性: 38.885403 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.94
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 8