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

• ChemBase编号: 371554
• 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)c2c(OC)cccc2)CCC1)C)c1sccc1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C22H24N2O3S/c1-15-18(23-22(27-15)20-10-6-12-28-20)14-24-11-5-7-16(13-24)21(25)17-8-3-4-9-19(17)26-2/h3-4,6,8-10,12,16H,5,7,11,13-14H2,1-2H3
• InChIKey: SDIQUQBMMHHURS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxybenzoyl)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-(2-methoxybenzoyl)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine
• 别名: (2-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: 16.0247
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4145133
• LogD (pH = 7.4): 3.6607819
• Log P: 3.7650714
• 摩尔折射率: 120.4373 cm^3
• 极化性: 42.87463 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: -3.81
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5