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

• ChemBase编号: 337250
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: n1c(cc(o1)CC1(CCN(CC1)C(CC)CC)O)c1cc(OC)ccc1
• Canonical SMILES: CCC(N1CCC(CC1)(O)Cc1onc(c1)c1cccc(c1)OC)CC
• InChI: InChI=1S/C21H30N2O3/c1-4-17(5-2)23-11-9-21(24,10-12-23)15-19-14-20(22-26-19)16-7-6-8-18(13-16)25-3/h6-8,13-14,17,24H,4-5,9-12,15H2,1-3H3
• InChIKey: BHTOMCKGIXECID-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-(pentan-3-yl)piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-(pentan-3-yl)piperidin-4-ol
• 别名: 1-(1-ethylpropyl)-4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15470272
• LogD (pH = 7.4): 1.2238188
• Log P: 3.1948094
• 摩尔折射率: 103.8423 cm^3
• 极化性: 41.383717 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.8
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4