1-ethyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 643347
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: C1(C(=O)N(CCCc2cn(nc2)C)C)CN(C(=O)CC1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C16H26N4O2/c1-4-20-12-14(7-8-15(20)21)16(22)18(2)9-5-6-13-10-17-19(3)11-13/h10-11,14H,4-9,12H2,1-3H3
• InChIKey: JWUBMJWGIQDTNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-ethyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3499636
• LogD (pH = 7.4): 0.3500666
• Log P: 0.3500679
• 摩尔折射率: 97.0777 cm^3
• 极化性: 32.700264 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: -0.03
• LOG S: -2.72
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6