N-{1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 456702
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: S(=O)(=O)(NC1CCN(C(=O)CC2c3c(CC2)cccc3)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)NS(=O)(=O)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C17H24N2O3S/c1-23(21,22)18-15-8-10-19(11-9-15)17(20)12-14-7-6-13-4-2-3-5-16(13)14/h2-5,14-15,18H,6-12H2,1H3
• InChIKey: NHQUDZAPTZPQLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-4-piperidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.52429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5577494
• LogD (pH = 7.4): 0.5577212
• Log P: 0.5577501
• 摩尔折射率: 89.7964 cm^3
• 极化性: 35.58244 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.14
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3