4-[(5-propylfuran-2-yl)methyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 624778
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C1(C(=O)NCc2ccncc2)NCCN(C1)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1CCNC(C1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C19H26N4O2/c1-2-3-16-4-5-17(25-16)13-23-11-10-21-18(14-23)19(24)22-12-15-6-8-20-9-7-15/h4-9,18,21H,2-3,10-14H2,1H3,(H,22,24)
• InChIKey: RIUCEEPFZVUAIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-propylfuran-2-yl)methyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 4-[(5-propylfuran-2-yl)methyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• 别名: 4-[(5-propyl-2-furyl)methyl]-N-(4-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.656376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4683651
• LogD (pH = 7.4): 0.4030657
• Log P: 1.219087
• 摩尔折射率: 97.0262 cm^3
• 极化性: 37.75269 Å^3
• 极化表面积: 70.4 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: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -1.58
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 7