N-[1-(4-acetyl-4-phenylpiperidin-1-yl)-1-oxopropan-2-yl]methanesulfonamide

• ChemBase编号: 415200
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(NC(C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1)C)C
• Canonical SMILES: O=C(C(NS(=O)(=O)C)C)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C17H24N2O4S/c1-13(18-24(3,22)23)16(21)19-11-9-17(10-12-19,14(2)20)15-7-5-4-6-8-15/h4-8,13,18H,9-12H2,1-3H3
• InChIKey: TUHFSUAPFGOHPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-acetyl-4-phenylpiperidin-1-yl)-1-oxopropan-2-yl]methanesulfonamide
• IUPAC传统名: N-[1-(4-acetyl-4-phenylpiperidin-1-yl)-1-oxopropan-2-yl]methanesulfonamide
• 别名: N-[2-(4-acetyl-4-phenyl-1-piperidinyl)-1-methyl-2-oxoethyl]methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.146974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4681294
• LogD (pH = 7.4): 0.46744972
• Log P: 0.46813807
• 摩尔折射率: 91.6867 cm^3
• 极化性: 36.480206 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.6
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 4