N-[2-(5-methylfuran-2-yl)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 477255
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1oc(cc1)C)Cc1ncccc1
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)C1CCC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C19H23N3O3/c1-14-5-7-17(25-14)9-11-21-19(24)15-6-8-18(23)22(12-15)13-16-4-2-3-10-20-16/h2-5,7,10,15H,6,8-9,11-13H2,1H3,(H,21,24)
• InChIKey: ZQFKFPYHEYJWNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[2-(5-methyl-2-furyl)ethyl]-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.112888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49884793
• LogD (pH = 7.4): 0.5163067
• Log P: 0.51653427
• 摩尔折射率: 93.5125 cm^3
• 极化性: 35.929657 Å^3
• 极化表面积: 75.44 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: 0.79
• LOG S: -3.26
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6