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

• ChemBase编号: 338521
• 分子式: C20H28N2O4S
• 平均质量: 392.51232
• 单一同位素质量: 392.17697839
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C20H28N2O4S/c1-16-19(17(2)26-21-16)27(24,25)22-13-11-20(15-23,12-14-22)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,23H,6,9-15H2,1-2H3
• InChIKey: KWVNYAWWFYUGNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.105614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3462746
• LogD (pH = 7.4): 2.3462768
• Log P: 2.3462768
• 摩尔折射率: 106.0309 cm^3
• 极化性: 41.13142 Å^3
• 极化表面积: 83.64 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: 2.85
• LOG S: -4.2
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 6