N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(2-oxopiperidin-1-yl)butanamide

• ChemBase编号: 315873
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1[nH]c(c(c1C)CCNC(=O)CCCN1C(=O)CCCC1)C
• Canonical SMILES: O=C(NCCc1c(C)n[nH]c1C)CCCN1CCCCC1=O
• InChI: InChI=1S/C16H26N4O2/c1-12-14(13(2)19-18-12)8-9-17-15(21)6-5-11-20-10-4-3-7-16(20)22/h3-11H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: MZLJWJKDJRVWEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(2-oxopiperidin-1-yl)butanamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(2-oxopiperidin-1-yl)butanamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(2-oxopiperidin-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.0791445
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1538826
• LogD (pH = 7.4): 0.15723304
• Log P: 0.15727594
• 摩尔折射率: 86.8097 cm^3
• 极化性: 32.623566 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.62
• LOG S: -1.96
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7