N,N-dimethyl-3-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase编号: 761021
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(CCC(=O)N(C)C)CCC1
• Canonical SMILES: O=C(N(C)C)CCC1CCCN(C1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C17H28N4O2/c1-19(2)16(22)8-6-14-5-4-10-21(13-14)17(23)9-7-15-11-18-20(3)12-15/h11-12,14H,4-10,13H2,1-3H3
• InChIKey: FPVQMOUYVRXEKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N,N-dimethyl-3-{1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl}propanamide
• 别名: N,N-dimethyl-3-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5483728
• LogD (pH = 7.4): 0.5484751
• Log P: 0.5484764
• 摩尔折射率: 101.5822 cm^3
• 极化性: 34.536995 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: 0.06
• LOG S: -2.9
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6