N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-4-(piperidin-1-yl)butanamide

• ChemBase编号: 557433
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1n(cc(c1)C)CCNC(=O)CCCN1CCCCC1
• Canonical SMILES: O=C(NCCn1ncc(c1)C)CCCN1CCCCC1
• InChI: InChI=1S/C15H26N4O/c1-14-12-17-19(13-14)11-7-16-15(20)6-5-10-18-8-3-2-4-9-18/h12-13H,2-11H2,1H3,(H,16,20)
• InChIKey: TUJPQDXQWZSITH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-[2-(4-methylpyrazol-1-yl)ethyl]-4-(piperidin-1-yl)butanamide
• 别名: N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-4-(1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.8872385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1817617
• LogD (pH = 7.4): -0.8978645
• Log P: 1.2039286
• 摩尔折射率: 92.4216 cm^3
• 极化性: 31.162268 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.3
• LOG S: -2.34
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7