2-{4-[3-(5-methylfuran-2-yl)butyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 489257
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(C(=O)N)cccn1)N1CCN(CCC(c2oc(cc2)C)C)CC1
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCN(CC1)c1ncccc1C(=O)N)C
• InChI: InChI=1S/C19H26N4O2/c1-14(17-6-5-15(2)25-17)7-9-22-10-12-23(13-11-22)19-16(18(20)24)4-3-8-21-19/h3-6,8,14H,7,9-13H2,1-2H3,(H2,20,24)
• InChIKey: ZIEINYOGNQKHFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(5-methylfuran-2-yl)butyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[3-(5-methylfuran-2-yl)butyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[3-(5-methyl-2-furyl)butyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21385404
• LogD (pH = 7.4): 1.5299932
• Log P: 2.082411
• 摩尔折射率: 99.9065 cm^3
• 极化性: 37.085533 Å^3
• 极化表面积: 75.6 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: 1
• Log P: 2.33
• LOG S: -3.69
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6