N-({1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase编号: 510785
• 分子式: C18H25N3O5S
• 平均质量: 395.4732
• 单一同位素质量: 395.15149192
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CN2C(=O)OCC2)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1)CN1CCOC1=O
• InChI: InChI=1S/C18H25N3O5S/c22-17(13-21-9-10-26-18(21)23)20-8-4-7-16(12-20)11-19-27(24,25)14-15-5-2-1-3-6-15/h1-3,5-6,16,19H,4,7-14H2
• InChIKey: MQEGJEBYOQVLRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC传统名: N-({1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• 别名: N-({1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3-piperidinyl}methyl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.609878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11289714
• LogD (pH = 7.4): -0.11313139
• Log P: -0.112894155
• 摩尔折射率: 99.4963 cm^3
• 极化性: 39.476578 Å^3
• 极化表面积: 96.02 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: 6
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.72
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 6