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

• ChemBase编号: 655365
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: n1c(cc(o1)CC1(CCN(Cc2c(C)cccc2)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H28N2O3/c1-18-6-3-4-7-20(18)17-26-12-10-24(27,11-13-26)16-22-15-23(25-29-22)19-8-5-9-21(14-19)28-2/h3-9,14-15,27H,10-13,16-17H2,1-2H3
• InChIKey: JVLXISCOEMIBOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-[(2-methylphenyl)methyl]piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-[(2-methylphenyl)methyl]piperidin-4-ol
• 别名: 4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-(2-methylbenzyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6775349
• LogD (pH = 7.4): 2.4137862
• Log P: 3.6142762
• 摩尔折射率: 115.2807 cm^3
• 极化性: 45.386112 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.63
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5