N-{[1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-yl]methyl}-4-methoxybenzene-1-sulfonamide

• ChemBase编号: 860894
• 分子式: C20H26N2O5S
• 平均质量: 406.49584
• 单一同位素质量: 406.15624294
• SMILES: S(=O)(=O)(NCC1CN(C(=O)c2c(cc(o2)C)C)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)c1oc(cc1C)C
• InChI: InChI=1S/C20H26N2O5S/c1-14-11-15(2)27-19(14)20(23)22-10-4-5-16(13-22)12-21-28(24,25)18-8-6-17(26-3)7-9-18/h6-9,11,16,21H,4-5,10,12-13H2,1-3H3
• InChIKey: YOTIPEUUGSHYEJ-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}-4-methoxybenzene-1-sulfonamide
• IUPAC传统名: N-{[1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-yl]methyl}-4-methoxybenzenesulfonamide
• 别名: N-{[1-(3,5-dimethyl-2-furoyl)-3-piperidinyl]methyl}-4-methoxybenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0285387
• LogD (pH = 7.4): 2.0282025
• Log P: 2.0285432
• 摩尔折射率: 107.2696 cm^3
• 极化性: 41.326168 Å^3
• 极化表面积: 88.85 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: 6
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.72
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 4