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

• ChemBase编号: 368781
• 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)CCC(C)C)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)CCC(C)C
• InChI: InChI=1S/C21H30N2O3/c1-16(2)7-10-23-11-8-21(24,9-12-23)15-19-14-20(22-26-19)17-5-4-6-18(13-17)25-3/h4-6,13-14,16,24H,7-12,15H2,1-3H3
• InChIKey: ZWARZSHTNMUUDZ-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-methylbutyl)piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-(3-methylbutyl)piperidin-4-ol
• 别名: 4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-(3-methylbutyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28805748
• LogD (pH = 7.4): 1.2210087
• Log P: 2.9872997
• 摩尔折射率: 104.0491 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: 3.07
• LOG S: -4.3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5