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

• ChemBase编号: 373302
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(c([nH]nc1C)C)CNC(=O)CCCN1CCCCC1
• Canonical SMILES: O=C(NCc1c(C)n[nH]c1C)CCCN1CCCCC1
• InChI: InChI=1S/C15H26N4O/c1-12-14(13(2)18-17-12)11-16-15(20)7-6-10-19-8-4-3-5-9-19/h3-11H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: CEIYROLRQGWKEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.42
• 极化表面积: 61.02 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.963424
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.567882
• LogD (pH = 7.4): -1.2813123
• Log P: 0.8205149
• 摩尔折射率: 82.4292 cm^3
• 极化性: 31.077995 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6