2-{[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]amino}-N,N-dimethylethane-1-sulfonamide

• ChemBase编号: 770636
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: S(=O)(=O)(N(C)C)CCNC1CCN(c2cc3c(cc2)CCC3)CC1
• Canonical SMILES: CN(S(=O)(=O)CCNC1CCN(CC1)c1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C18H29N3O2S/c1-20(2)24(22,23)13-10-19-17-8-11-21(12-9-17)18-7-6-15-4-3-5-16(15)14-18/h6-7,14,17,19H,3-5,8-13H2,1-2H3
• InChIKey: ZWNSBRGZVGWOCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]amino}-N,N-dimethylethane-1-sulfonamide
• IUPAC传统名: 2-{[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]amino}-N,N-dimethylethanesulfonamide
• 别名: 2-{[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]amino}-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4208741
• LogD (pH = 7.4): 0.14176485
• Log P: 1.6255003
• 摩尔折射率: 99.5393 cm^3
• 极化性: 38.7884 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.06
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5