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

• ChemBase编号: 587385
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: n1c(cc(o1)CC1(CCN(Cc2cc(OC)ccc2)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)(O)Cc1onc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C24H28N2O4/c1-28-20-7-3-5-18(13-20)17-26-11-9-24(27,10-12-26)16-22-15-23(25-30-22)19-6-4-8-21(14-19)29-2/h3-8,13-15,27H,9-12,16-17H2,1-2H3
• InChIKey: SPDZKADSAOYJMK-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-[(3-methoxyphenyl)methyl]piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-[(3-methoxyphenyl)methyl]piperidin-4-ol
• 别名: 1-(3-methoxybenzyl)-4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-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): 0.53195345
• LogD (pH = 7.4): 2.2886815
• Log P: 2.9431834
• 摩尔折射率: 116.7027 cm^3
• 极化性: 46.12277 Å^3
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.23
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 5