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

• ChemBase编号: 787991
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1c(cc(o1)CC1(CCN(Cc2n(ccn2)C)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C21H26N4O3/c1-24-11-8-22-20(24)15-25-9-6-21(26,7-10-25)14-18-13-19(23-28-18)16-4-3-5-17(12-16)27-2/h3-5,8,11-13,26H,6-7,9-10,14-15H2,1-2H3
• InChIKey: CEGMYULJUWWFFK-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-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-ol
• 别名: 4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17376228
• LogD (pH = 7.4): 1.203478
• Log P: 1.2792271
• 摩尔折射率: 107.418 cm^3
• 极化性: 42.175278 Å^3
• 极化表面积: 76.55 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: 7
• 质子供体: 1
• Log P: 0.89
• LOG S: -3.94
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 5