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

• ChemBase编号: 349814
• 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(Cc2ccncc2)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H25N3O3/c1-27-19-4-2-3-18(13-19)21-14-20(28-24-21)15-22(26)7-11-25(12-8-22)16-17-5-9-23-10-6-17/h2-6,9-10,13-14,26H,7-8,11-12,15-16H2,1H3
• InChIKey: CNOWLNOTMMCMBK-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-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-(pyridin-4-ylmethyl)piperidin-4-ol
• 别名: 4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-(4-pyridinylmethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3860064
• LogD (pH = 7.4): 1.3443013
• Log P: 1.8831823
• 摩尔折射率: 108.0826 cm^3
• 极化性: 42.705093 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: -3.72
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 5