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

• ChemBase编号: 615211
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(CC(C(=O)NCCc2occc2)CCC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCc1ccco1
• InChI: InChI=1S/C17H26N2O3/c20-17(18-8-5-16-4-2-10-22-16)14-3-1-9-19(13-14)15-6-11-21-12-7-15/h2,4,10,14-15H,1,3,5-9,11-13H2,(H,18,20)
• InChIKey: KCHIEXOVAOLZFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 33.110123 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.431286
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.81643
• LogD (pH = 7.4): -1.8919855
• Log P: 0.64178663
• 摩尔折射率: 85.2793 cm^3

Provided by Chembridge

• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.81