(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3-[(2-methylphenyl)methyl]piperidin-3-yl)methanol

• ChemBase编号: 670103
• 分子式: C23H28N2O2S
• 平均质量: 396.54562
• 单一同位素质量: 396.18714915
• SMILES: n1c(oc(c1CN1CC(Cc2c(C)cccc2)(CO)CCC1)C)c1sccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1nc(oc1C)c1cccs1)Cc1ccccc1C
• InChI: InChI=1S/C23H28N2O2S/c1-17-7-3-4-8-19(17)13-23(16-26)10-6-11-25(15-23)14-20-18(2)27-22(24-20)21-9-5-12-28-21/h3-5,7-9,12,26H,6,10-11,13-16H2,1-2H3
• InChIKey: QEULUZUIERBTFB-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}-3-[(2-methylphenyl)methyl]piperidin-3-yl)methanol
• IUPAC传统名: (1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3-[(2-methylphenyl)methyl]piperidin-3-yl)methanol
• 别名: (3-(2-methylbenzyl)-1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.060421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1035256
• LogD (pH = 7.4): 3.8252485
• Log P: 4.343848
• 摩尔折射率: 124.4527 cm^3
• 极化性: 44.452553 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 4.21
• LOG S: -3.93
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6