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

• ChemBase编号: 383169
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: n1c(cc(o1)CC1(CCN(Cc2nocc2)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1nocc1
• InChI: InChI=1S/C20H23N3O4/c1-25-17-4-2-3-15(11-17)19-12-18(27-22-19)13-20(24)6-8-23(9-7-20)14-16-5-10-26-21-16/h2-5,10-12,24H,6-9,13-14H2,1H3
• InChIKey: GXEVANCIXZKEOT-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-(1,2-oxazol-3-ylmethyl)piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-(1,2-oxazol-3-ylmethyl)piperidin-4-ol
• 别名: 1-(3-isoxazolylmethyl)-4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-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): 0.47502092
• LogD (pH = 7.4): 1.4913363
• Log P: 1.546872
• 摩尔折射率: 101.1593 cm^3
• 极化性: 39.58643 Å^3
• 极化表面积: 84.76 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: 1.02
• LOG S: -3.21
• 极化表面积: 84.76 Å^2
• 可自由旋转的化学键: 5