N-[2-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-yl)ethyl]acetamide

• ChemBase编号: 403441
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CC(CCNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCCC1CCCN(C1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C17H24N4O2/c1-13(22)18-8-6-14-3-2-10-21(11-14)12-15-4-5-17(23-15)16-7-9-19-20-16/h4-5,7,9,14H,2-3,6,8,10-12H2,1H3,(H,18,22)(H,19,20)
• InChIKey: JTADVIHVKXACQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-yl)ethyl]acetamide
• 别名: N-[2-(1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperidin-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.2062645
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9777768
• LogD (pH = 7.4): -0.33882326
• Log P: 1.1673439
• 摩尔折射率: 89.5653 cm^3
• 极化性: 35.381237 Å^3
• 极化表面积: 74.16 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: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6