{3-benzyl-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl}methanol

• ChemBase编号: 488551
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(Cc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)S(=O)(=O)c1c(C)noc1C)Cc1ccccc1
• InChI: InChI=1S/C18H24N2O4S/c1-14-17(15(2)24-19-14)25(22,23)20-10-6-9-18(12-20,13-21)11-16-7-4-3-5-8-16/h3-5,7-8,21H,6,9-13H2,1-2H3
• InChIKey: XVTWEVHITKPCGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-benzyl-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl}methanol
• IUPAC传统名: [3-benzyl-1-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperidin-3-yl]methanol
• 别名: {3-benzyl-1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.058037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6130447
• LogD (pH = 7.4): 1.6130469
• Log P: 1.6130469
• 摩尔折射率: 96.6749 cm^3
• 极化性: 37.535378 Å^3
• 极化表面积: 83.64 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: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.19
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 4