3-butyl-1-methyl-4-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]piperazin-2-one

• ChemBase编号: 629660
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(C(C(=O)N(CC1)C)CCCC)C(=O)CCn1ncc(c1)C
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)CCn1ncc(c1)C
• InChI: InChI=1S/C16H26N4O2/c1-4-5-6-14-16(22)18(3)9-10-20(14)15(21)7-8-19-12-13(2)11-17-19/h11-12,14H,4-10H2,1-3H3
• InChIKey: PMGFYLWHWNLHND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-[3-(4-methylpyrazol-1-yl)propanoyl]piperazin-2-one
• 别名: 3-butyl-1-methyl-4-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1971017
• LogD (pH = 7.4): 1.1972231
• Log P: 1.1972246
• 摩尔折射率: 96.3533 cm^3
• 极化性: 32.70458 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.69
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6