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

• ChemBase编号: 616233
• 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(Cc2cnccc2)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H25N3O3/c1-27-19-6-2-5-18(12-19)21-13-20(28-24-21)14-22(26)7-10-25(11-8-22)16-17-4-3-9-23-15-17/h2-6,9,12-13,15,26H,7-8,10-11,14,16H2,1H3
• InChIKey: UUPBYEYRGFTQDA-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-3-ylmethyl)piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-(pyridin-3-ylmethyl)piperidin-4-ol
• 别名: 4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-(3-pyridinylmethyl)-4-piperidinol

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.54
• LOG S: -3.71
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6

JChem

• LogD (pH = 5.5): -0.2951313
• LogD (pH = 7.4): 1.4094546
• Log P: 1.8831823
• 摩尔折射率: 108.0826 cm^3
• 极化性: 42.70535 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
• Acid pKa: 14.293374
• 质子受体: 5
• 质子供体: 1