N-{[1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide

• ChemBase编号: 627997
• 分子式: C20H26N2O4S
• 平均质量: 390.49644
• 单一同位素质量: 390.16132832
• SMILES: c1(C(=O)N2CC(CNS(=O)(=O)Cc3ccccc3)CCC2)c(cc(o1)C)C
• Canonical SMILES: Cc1cc(c(o1)C(=O)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C20H26N2O4S/c1-15-11-16(2)26-19(15)20(23)22-10-6-9-18(13-22)12-21-27(24,25)14-17-7-4-3-5-8-17/h3-5,7-8,11,18,21H,6,9-10,12-14H2,1-2H3
• InChIKey: YHNZWNBYOUYTLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC传统名: N-{[1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• 别名: N-{[1-(3,5-dimethyl-2-furoyl)-3-piperidinyl]methyl}-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.609782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9483476
• LogD (pH = 7.4): 1.9481133
• Log P: 1.9483507
• 摩尔折射率: 105.3938 cm^3
• 极化性: 40.65433 Å^3
• 极化表面积: 79.62 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -4.68
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5