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

• ChemBase编号: 456099
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: c1(nc(c(o1)C)CN1C(CCc2cc(O)ccc2)CCCC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1oc(c(n1)CN1CCCCC1CCc1cccc(c1)O)C
• InChI: InChI=1S/C26H32N2O4/c1-18-24(27-26(32-18)23-13-12-22(30-2)16-25(23)31-3)17-28-14-5-4-8-20(28)11-10-19-7-6-9-21(29)15-19/h6-7,9,12-13,15-16,20,29H,4-5,8,10-11,14,17H2,1-3H3
• InChIKey: PNKDCRNZSGLRER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.1170435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9344174
• LogD (pH = 7.4): 3.6573613
• Log P: 4.724192
• 摩尔折射率: 135.7273 cm^3
• 极化性: 49.036472 Å^3
• 极化表面积: 67.96 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: 1
• Log P: 4.49
• LOG S: -4.62
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 6