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

• ChemBase编号: 643551
• 分子式: C24H26N2O4S
• 平均质量: 438.53924
• 单一同位素质量: 438.16132832
• SMILES: n1c(cc(o1)CC1(CCN(Cc2scc(C#CCO)c2)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC(CC1)(O)Cc1onc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C24H26N2O4S/c1-29-20-6-2-5-19(13-20)23-14-21(30-25-23)15-24(28)7-9-26(10-8-24)16-22-12-18(17-31-22)4-3-11-27/h2,5-6,12-14,17,27-28H,7-11,15-16H2,1H3
• InChIKey: QIWHHPYLPIGWKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• 别名: 1-{[4-(3-hydroxy-1-propyn-1-yl)-2-thienyl]methyl}-4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.879778
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.28739664
• LogD (pH = 7.4): 2.0472302
• Log P: 2.7202303
• 摩尔折射率: 119.5772 cm^3
• 极化性: 47.287167 Å^3
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.73
• LOG S: -4.99
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 7