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

• ChemBase编号: 828797
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c(cc(o1)CC1(CCN(Cc2ncccc2)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H25N3O3/c1-27-19-7-4-5-17(13-19)21-14-20(28-24-21)15-22(26)8-11-25(12-9-22)16-18-6-2-3-10-23-18/h2-7,10,13-14,26H,8-9,11-12,15-16H2,1H3
• InChIKey: UTRBUMFUYGRYHE-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-(pyridin-2-ylmethyl)piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-(pyridin-2-ylmethyl)piperidin-4-ol
• 别名: 4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-(2-pyridinylmethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5181046
• LogD (pH = 7.4): 1.8366681
• Log P: 1.9646542
• 摩尔折射率: 107.5604 cm^3
• 极化性: 42.706203 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: 1.54
• LOG S: -3.94
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 5