2-(2,3-dihydro-1H-inden-1-yl)-N-[1-(2-methanesulfonylethyl)piperidin-4-yl]acetamide

• ChemBase编号: 853465
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: S(=O)(=O)(CCN1CCC(NC(=O)CC2c3c(CC2)cccc3)CC1)C
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NC1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C19H28N2O3S/c1-25(23,24)13-12-21-10-8-17(9-11-21)20-19(22)14-16-7-6-15-4-2-3-5-18(15)16/h2-5,16-17H,6-14H2,1H3,(H,20,22)
• InChIKey: DMBYUDGJJZCWJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.548585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59471494
• LogD (pH = 7.4): 0.45472416
• Log P: 0.5155095
• 摩尔折射率: 99.9916 cm^3
• 极化性: 39.64343 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.03
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6