3,5-dimethyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1,2-oxazole-4-sulfonamide

• ChemBase编号: 610445
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: S(=O)(=O)(c1c(onc1C)C)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: Cc1onc(c1S(=O)(=O)NC1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C18H25N3O3S/c1-14-18(15(2)24-19-14)25(22,23)20-17-9-6-11-21(13-17)12-10-16-7-4-3-5-8-16/h3-5,7-8,17,20H,6,9-13H2,1-2H3
• InChIKey: PIKYFUJXVFZKOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1,2-oxazole-4-sulfonamide
• IUPAC传统名: 3,5-dimethyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1,2-oxazole-4-sulfonamide
• 别名: 3,5-dimethyl-N-[1-(2-phenylethyl)-3-piperidinyl]-4-isoxazolesulfonamide

理论计算性质

JChem

• Acid pKa: 8.378082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16593982
• LogD (pH = 7.4): 1.6911484
• Log P: 1.7771432
• 摩尔折射率: 98.8937 cm^3
• 极化性: 38.34378 Å^3
• 极化表面积: 75.44 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: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.85
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5