N-{1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]propan-2-yl}methanesulfonamide

• ChemBase编号: 420535
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(NC(C(=O)N1CCC(CC1)CCc1ccccc1)C)C
• Canonical SMILES: CC(C(=O)N1CCC(CC1)CCc1ccccc1)NS(=O)(=O)C
• InChI: InChI=1S/C17H26N2O3S/c1-14(18-23(2,21)22)17(20)19-12-10-16(11-13-19)9-8-15-6-4-3-5-7-15/h3-7,14,16,18H,8-13H2,1-2H3
• InChIKey: AZGZHASWLHLGFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]propan-2-yl}methanesulfonamide
• IUPAC传统名: N-{1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]propan-2-yl}methanesulfonamide
• 别名: N-{1-methyl-2-oxo-2-[4-(2-phenylethyl)-1-piperidinyl]ethyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.147118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5359014
• LogD (pH = 7.4): 1.535222
• Log P: 1.5359101
• 摩尔折射率: 91.1453 cm^3
• 极化性: 36.307774 Å^3
• 极化表面积: 66.48 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: 2.46
• LOG S: -3.77
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5