1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-N-phenylpiperidin-3-amine

• ChemBase编号: 545397
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: n1c(oc(c1CN1CC(Nc2ccccc2)CCC1)C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)Nc1ccccc1)c1cccs1
• InChI: InChI=1S/C20H23N3OS/c1-15-18(22-20(24-15)19-10-6-12-25-19)14-23-11-5-9-17(13-23)21-16-7-3-2-4-8-16/h2-4,6-8,10,12,17,21H,5,9,11,13-14H2,1H3
• InChIKey: UYBRMBKWKDWIQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-N-phenylpiperidin-3-amine
• IUPAC传统名: 1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-N-phenylpiperidin-3-amine
• 别名: 1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-N-phenyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5708936
• LogD (pH = 7.4): 3.2530038
• Log P: 3.679549
• 摩尔折射率: 113.4231 cm^3
• 极化性: 39.605022 Å^3
• 极化表面积: 41.3 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: 3
• 质子供体: 1
• Log P: 4.3
• LOG S: -4.69
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 5