N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-4-(piperidin-1-yl)butanamide

• ChemBase编号: 601382
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1(c(cc(n1)C)CNC(=O)CCCN1CCCCC1)C
• Canonical SMILES: O=C(NCc1cc(nn1C)C)CCCN1CCCCC1
• InChI: InChI=1S/C15H26N4O/c1-13-11-14(18(2)17-13)12-16-15(20)7-6-10-19-8-4-3-5-9-19/h11H,3-10,12H2,1-2H3,(H,16,20)
• InChIKey: LYWKOSNYUFZOCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.66908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7217865
• LogD (pH = 7.4): -1.4371715
• Log P: 0.6646308
• 摩尔折射率: 92.373 cm^3
• 极化性: 31.076712 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 0.78
• LOG S: -1.9
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6