N-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 698085
• 分子式: C15H26N2O3S
• 平均质量: 314.44354
• 单一同位素质量: 314.1664137
• SMILES: S(=O)(=O)(NC1CCN(CCC(c2oc(cc2)C)C)CC1)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC(CC1)NS(=O)(=O)C)C
• InChI: InChI=1S/C15H26N2O3S/c1-12(15-5-4-13(2)20-15)6-9-17-10-7-14(8-11-17)16-21(3,18)19/h4-5,12,14,16H,6-11H2,1-3H3
• InChIKey: PPWOAKFRISHCAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[3-(5-methyl-2-furyl)butyl]piperidin-4-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.533175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9623995
• LogD (pH = 7.4): -0.18882822
• Log P: 0.641809
• 摩尔折射率: 84.5495 cm^3
• 极化性: 33.422443 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -1.97
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5