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

• ChemBase编号: 820360
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1CC(CO)(CO)CCC1
• Canonical SMILES: OCC1(CO)CCCN(C1)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H26N2O3/c1-16-20(12-24-10-4-9-22(13-24,14-25)15-26)23-21(27-16)19-8-7-17-5-2-3-6-18(17)11-19/h2-3,5-8,11,25-26H,4,9-10,12-15H2,1H3
• InChIKey: REBQWHPLINUEIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(hydroxymethyl)-1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [3-(hydroxymethyl)-1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl]methanol
• 别名: (1-{[5-methyl-2-(2-naphthyl)-1,3-oxazol-4-yl]methyl}piperidine-3,3-diyl)dimethanol

理论计算性质

JChem

• Acid pKa: 14.700164
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.31089026
• LogD (pH = 7.4): 1.8939648
• Log P: 2.1836116
• 摩尔折射率: 116.0505 cm^3
• 极化性: 42.64262 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.0
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5