N-{[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 528119
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)C2=CCCCC2)CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: O=C(C1=CCCCC1)N1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C18H24N2O3/c21-17(16-9-5-11-23-16)19-12-14-6-4-10-20(13-14)18(22)15-7-2-1-3-8-15/h5,7,9,11,14H,1-4,6,8,10,12-13H2,(H,19,21)
• InChIKey: LQUWOPJVIRXALZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide
• 别名: N-{[1-(1-cyclohexen-1-ylcarbonyl)-3-piperidinyl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.0257635
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8275539
• LogD (pH = 7.4): 1.8275566
• Log P: 1.8275567
• 摩尔折射率: 88.9436 cm^3
• 极化性: 33.49971 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -4.66
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4