1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(thiophene-2-carbonyl)piperidine

• ChemBase编号: 576701
• 分子式: C21H21ClN2O2S
• 平均质量: 400.92164
• 单一同位素质量: 400.1012266
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)c2sccc2)CCC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cccs1)C1CCCN(C1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C21H21ClN2O2S/c1-14-18(23-21(26-14)16-7-2-3-8-17(16)22)13-24-10-4-6-15(12-24)20(25)19-9-5-11-27-19/h2-3,5,7-9,11,15H,4,6,10,12-13H2,1H3
• InChIKey: PWWPKDHNQIGAMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(thiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(thiophene-2-carbonyl)piperidine
• 别名: (1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)(2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.351892
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2554142
• LogD (pH = 7.4): 4.544841
• Log P: 4.6625204
• 摩尔折射率: 118.7789 cm^3
• 极化性: 42.235897 Å^3
• 极化表面积: 46.34 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: 4
• 质子供体: 0
• Log P: 4.62
• LOG S: -4.53
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5