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

• ChemBase编号: 855525
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: n1c(cc(o1)CC1(CCN(Cc2n[nH]c(c2)CC(C)C)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C24H32N4O3/c1-17(2)11-19-13-20(26-25-19)16-28-9-7-24(29,8-10-28)15-22-14-23(27-31-22)18-5-4-6-21(12-18)30-3/h4-6,12-14,17,29H,7-11,15-16H2,1-3H3,(H,25,26)
• InChIKey: QOFFCGWZSDFQLH-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-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-ol
• 别名: 1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.021901
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6632018
• LogD (pH = 7.4): 2.8513741
• Log P: 2.940182
• 摩尔折射率: 122.228 cm^3
• 极化性: 47.696507 Å^3
• 极化表面积: 87.41 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: 2.87
• LOG S: -4.92
• 极化表面积: 87.41 Å^2
• 可自由旋转的化学键: 6