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

• ChemBase编号: 781038
• 分子式: C26H27N3O3
• 平均质量: 429.51088
• 单一同位素质量: 429.20524174
• SMILES: n1c(cc(o1)CC1(CCN(Cc2c3c(nccc3)ccc2)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C26H27N3O3/c1-31-21-7-2-5-19(15-21)25-16-22(32-28-25)17-26(30)10-13-29(14-11-26)18-20-6-3-9-24-23(20)8-4-12-27-24/h2-9,12,15-16,30H,10-11,13-14,17-18H2,1H3
• InChIKey: WGADKNWMBDESKC-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-(quinolin-5-ylmethyl)piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-(quinolin-5-ylmethyl)piperidin-4-ol
• 别名: 4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-(5-quinolinylmethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3014497
• LogD (pH = 7.4): 2.032809
• Log P: 3.2585094
• 摩尔折射率: 124.1608 cm^3
• 极化性: 50.261894 Å^3
• 极化表面积: 71.62 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: 6
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.86
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 5