1-(furan-2-ylmethyl)-N-[2-(1H-pyrrol-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 445255
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: C1(C(=O)NCCn2cccc2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCn1cccc1
• InChI: InChI=1S/C17H23N3O2/c21-17(18-7-11-19-8-1-2-9-19)15-5-3-10-20(13-15)14-16-6-4-12-22-16/h1-2,4,6,8-9,12,15H,3,5,7,10-11,13-14H2,(H,18,21)
• InChIKey: RUWRZHZLSPSTQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[2-(1H-pyrrol-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[2-(pyrrol-1-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-[2-(1H-pyrrol-1-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.455872
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2191095
• LogD (pH = 7.4): 0.51474696
• Log P: 1.7259219
• 摩尔折射率: 85.6829 cm^3
• 极化性: 33.071312 Å^3
• 极化表面积: 50.41 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: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.58
• 极化表面积: 50.41 Å^2
• 可自由旋转的化学键: 6