N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2-methylbenzene-1-sulfonamide

• ChemBase编号: 461567
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: S(=O)(=O)(c1c(C)cccc1)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: Cc1ccccc1S(=O)(=O)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H24N2O3S/c1-15-6-2-3-9-18(15)24(21,22)19-12-16-7-4-10-20(13-16)14-17-8-5-11-23-17/h2-3,5-6,8-9,11,16,19H,4,7,10,12-14H2,1H3
• InChIKey: WJZQVXKZEQAQHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2-methylbenzene-1-sulfonamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2-methylbenzenesulfonamide
• 别名: N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-2-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.38948
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4837674
• LogD (pH = 7.4): 2.1779258
• Log P: 2.6300573
• 摩尔折射率: 95.3276 cm^3
• 极化性: 37.513515 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: 2.85
• LOG S: -3.17
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5