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

• ChemBase编号: 478642
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C1(C(=O)NCCc2oc(cc2)C)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1ccc(o1)C
• InChI: InChI=1S/C18H24N2O3/c1-14-6-7-16(23-14)8-9-19-18(21)15-4-2-10-20(12-15)13-17-5-3-11-22-17/h3,5-7,11,15H,2,4,8-10,12-13H2,1H3,(H,19,21)
• InChIKey: SJWYAMNVFIXQLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.055395
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2801499
• LogD (pH = 7.4): 0.4537065
• Log P: 1.6648816
• 摩尔折射率: 88.957 cm^3
• 极化性: 34.000053 Å^3
• 极化表面积: 58.62 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: 2.03
• LOG S: -3.24
• 极化表面积: 58.62 Å^2
• 可自由旋转的化学键: 6