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

• ChemBase编号: 483117
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: c1(nc(c(o1)C)CN1C(CCc2cc(O)ccc2)CCCC1)c1cscc1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1Cc1nc(oc1C)c1cscc1
• InChI: InChI=1S/C22H26N2O2S/c1-16-21(23-22(26-16)18-10-12-27-15-18)14-24-11-3-2-6-19(24)9-8-17-5-4-7-20(25)13-17/h4-5,7,10,12-13,15,19,25H,2-3,6,8-9,11,14H2,1H3
• InChIKey: SJNYHXZYHUBYLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.116796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.035447
• LogD (pH = 7.4): 3.7601552
• Log P: 4.822195
• 摩尔折射率: 119.9067 cm^3
• 极化性: 42.664623 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: 4.88
• LOG S: -4.68
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6