N-[3-(furan-2-yl)propyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 572052
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(CC(C(=O)NCCCc2occc2)CCC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCCc1ccco1
• InChI: InChI=1S/C18H28N2O3/c21-18(19-9-1-5-17-6-3-11-23-17)15-4-2-10-20(14-15)16-7-12-22-13-8-16/h3,6,11,15-16H,1-2,4-5,7-10,12-14H2,(H,19,21)
• InChIKey: NPPGLLYBSRNRIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)propyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(furan-2-yl)propyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-[3-(2-furyl)propyl]-1-(tetrahydro-2H-pyran-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.504199
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2990673
• LogD (pH = 7.4): -1.374623
• Log P: 1.1591493
• 摩尔折射率: 89.9239 cm^3
• 极化性: 34.948524 Å^3
• 极化表面积: 54.71 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: 3.23
• LOG S: -4.29
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6