1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-(4-phenoxybenzoyl)piperidine

• ChemBase编号: 621337
• 分子式: C23H24N2O5S
• 平均质量: 440.51206
• 单一同位素质量: 440.14059288
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)S(=O)(=O)c1c(C)noc1C)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C23H24N2O5S/c1-16-23(17(2)30-24-16)31(27,28)25-14-6-7-19(15-25)22(26)18-10-12-21(13-11-18)29-20-8-4-3-5-9-20/h3-5,8-13,19H,6-7,14-15H2,1-2H3
• InChIKey: CNDSLTVKPXKMRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.347761
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2056477
• LogD (pH = 7.4): 3.2056499
• Log P: 3.2056499
• 摩尔折射率: 117.4783 cm^3
• 极化性: 45.44493 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.41
• LOG S: -3.76
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 5