N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-2-oxo-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 828314
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(N1CCCC1)C(=O)NCCC1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C(=O)NCCC1CCCN(C1)Cc1ccco1)N1CCCC1
• InChI: InChI=1S/C18H27N3O3/c22-17(18(23)21-10-1-2-11-21)19-8-7-15-5-3-9-20(13-15)14-16-6-4-12-24-16/h4,6,12,15H,1-3,5,7-11,13-14H2,(H,19,22)
• InChIKey: RYWNKNKKHLLJOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-2-oxo-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-2-oxo-2-(pyrrolidin-1-yl)acetamide
• 别名: N-{2-[1-(2-furylmethyl)piperidin-3-yl]ethyl}-2-oxo-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.138091
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.136575
• LogD (pH = 7.4): -0.44336903
• Log P: 0.9158842
• 摩尔折射率: 92.1877 cm^3
• 极化性: 35.47668 Å^3
• 极化表面积: 65.79 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: 0.7
• LOG S: -2.23
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6