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

• ChemBase编号: 354525
• 分子式: C23H28N2O3S
• 平均质量: 412.54502
• 单一同位素质量: 412.18206377
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCC(CC1)C(c1cccs1)O)C
• InChI: InChI=1S/C23H28N2O3S/c1-15-13-18(6-7-20(15)27-3)23-24-19(16(2)28-23)14-25-10-8-17(9-11-25)22(26)21-5-4-12-29-21/h4-7,12-13,17,22,26H,8-11,14H2,1-3H3
• InChIKey: RQKFMTLACQPSMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• IUPAC传统名: (1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• 别名: (1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinyl)(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0660393
• LogD (pH = 7.4): 3.675435
• Log P: 3.9938695
• 摩尔折射率: 126.2586 cm^3
• 极化性: 45.175472 Å^3
• 极化表面积: 58.73 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: 1
• Log P: 3.74
• LOG S: -5.11
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5