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

• ChemBase编号: 440562
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1c(c[nH]c1)CCNC(=O)CCCN1CCCCC1
• Canonical SMILES: O=C(NCCc1c[nH]cn1)CCCN1CCCCC1
• InChI: InChI=1S/C14H24N4O/c19-14(16-7-6-13-11-15-12-17-13)5-4-10-18-8-2-1-3-9-18/h11-12H,1-10H2,(H,15,17)(H,16,19)
• InChIKey: SYPWDSFMIZZUPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101387
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.7892554
• LogD (pH = 7.4): -1.7684045
• Log P: 0.38541403
• 摩尔折射率: 76.1326 cm^3
• 极化性: 29.404211 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 0.38
• LOG S: -1.45
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7