3-(3-methoxybenzoyl)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine

• ChemBase编号: 362698
• 分子式: C22H24N2O3S
• 平均质量: 396.50256
• 单一同位素质量: 396.15076364
• SMILES: n1c(oc(c1CN1CC(C(=O)c2cc(OC)ccc2)CCC1)C)c1sccc1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C22H24N2O3S/c1-15-19(23-22(27-15)20-9-5-11-28-20)14-24-10-4-7-17(13-24)21(25)16-6-3-8-18(12-16)26-2/h3,5-6,8-9,11-12,17H,4,7,10,13-14H2,1-2H3
• InChIKey: FBUVXIDJPIEAKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.348837
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2822504
• LogD (pH = 7.4): 3.627244
• Log P: 3.7650714
• 摩尔折射率: 120.4373 cm^3
• 极化性: 42.872692 Å^3
• 极化表面积: 55.57 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: 5
• 质子供体: 0
• Log P: 4.47
• LOG S: -3.69
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5