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

• ChemBase编号: 531851
• 分子式: C24H26N4O4
• 平均质量: 434.48764
• 单一同位素质量: 434.19540533
• SMILES: n1c(cc(o1)CC1(CCN(Cc2oc(c3[nH]ncc3)cc2)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1ccc(o1)c1ccn[nH]1
• InChI: InChI=1S/C24H26N4O4/c1-30-18-4-2-3-17(13-18)22-14-20(32-27-22)15-24(29)8-11-28(12-9-24)16-19-5-6-23(31-19)21-7-10-25-26-21/h2-7,10,13-14,29H,8-9,11-12,15-16H2,1H3,(H,25,26)
• InChIKey: FLNNYRORAYPITQ-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-(1H-pyrazol-5-yl)furan-2-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-{[5-(2H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-ol
• 别名: 4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-{[5-(1H-pyrazol-5-yl)-2-furyl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 10.223843
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4961411
• LogD (pH = 7.4): 1.2651821
• Log P: 1.952513
• 摩尔折射率: 121.209 cm^3
• 极化性: 48.22699 Å^3
• 极化表面积: 100.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.62
• LOG S: -5.11
• 极化表面积: 100.55 Å^2
• 可自由旋转的化学键: 6