1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase编号: 610472
• 分子式: C20H26N2O5S
• 平均质量: 406.49584
• 单一同位素质量: 406.15624294
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)S(=O)(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C20H26N2O5S/c1-13(2)26-18-9-5-7-16(11-18)19(23)17-8-6-10-22(12-17)28(24,25)20-14(3)21-27-15(20)4/h5,7,9,11,13,17H,6,8,10,12H2,1-4H3
• InChIKey: LAHHBSDMRYIDMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC传统名: 1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-3-(3-isopropoxybenzoyl)piperidine
• 别名: {1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-piperidinyl}(3-isopropoxyphenyl)methanone

理论计算性质

JChem

• 摩尔折射率: 106.8681 cm^3
• 极化性: 41.348164 Å^3
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.09226
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3210723
• LogD (pH = 7.4): 2.3210745
• Log P: 2.3210745

Provided by Chembridge

• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.5