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

• ChemBase编号: 583365
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: n1c(cc(o1)CC1(CCN(CC1)C1CCOCC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C21H28N2O4/c1-25-18-4-2-3-16(13-18)20-14-19(27-22-20)15-21(24)7-9-23(10-8-21)17-5-11-26-12-6-17/h2-4,13-14,17,24H,5-12,15H2,1H3
• InChIKey: ODABXRRSQHFFND-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-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-(oxan-4-yl)piperidin-4-ol
• 别名: 4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8904958
• LogD (pH = 7.4): -0.32409465
• Log P: 1.3375677
• 摩尔折射率: 104.1024 cm^3
• 极化性: 41.337296 Å^3
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.62
• LOG S: -3.44
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 4