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

• ChemBase编号: 444999
• 分子式: C23H28N2O3S
• 平均质量: 412.54502
• 单一同位素质量: 412.18206377
• SMILES: n1c(oc(c1CN1CC(Cc2cc(OC)ccc2)(CO)CCC1)C)c1sccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1nc(oc1C)c1cccs1)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H28N2O3S/c1-17-20(24-22(28-17)21-8-4-11-29-21)14-25-10-5-9-23(15-25,16-26)13-18-6-3-7-19(12-18)27-2/h3-4,6-8,11-12,26H,5,9-10,13-16H2,1-2H3
• InChIKey: JEZSXLBKQNAPOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5103096
• LogD (pH = 7.4): 3.209921
• Log P: 3.6727555
• 摩尔折射率: 125.8747 cm^3
• 极化性: 45.20373 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.68
• LOG S: -3.98
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6