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

• ChemBase编号: 599435
• 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)N1C(CCc2cc(O)ccc2)CCCC1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C18H24N2O4S/c1-13-18(14(2)24-19-13)25(22,23)20-11-4-3-7-16(20)10-9-15-6-5-8-17(21)12-15/h5-6,8,12,16,21H,3-4,7,9-11H2,1-2H3
• InChIKey: VRVZXEYBKJMZGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.465647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7863276
• LogD (pH = 7.4): 2.7826805
• Log P: 2.7863765
• 摩尔折射率: 96.9542 cm^3
• 极化性: 37.51983 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: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.78
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 4