(1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-3-propylpiperidin-3-yl)methanol

• ChemBase编号: 484082
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: n1c(cc(o1)CN1CC(CO)(CCC1)CCC)c1ccc(cc1)C
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1onc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C20H28N2O2/c1-3-9-20(15-23)10-4-11-22(14-20)13-18-12-19(21-24-18)17-7-5-16(2)6-8-17/h5-8,12,23H,3-4,9-11,13-15H2,1-2H3
• InChIKey: GUAZXXIWVUMNGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-3-propylpiperidin-3-yl)methanol
• IUPAC传统名: (1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-3-propylpiperidin-3-yl)methanol
• 别名: (1-{[3-(4-methylphenyl)isoxazol-5-yl]methyl}-3-propylpiperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.071271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0914534
• LogD (pH = 7.4): 2.8465323
• Log P: 3.9473922
• 摩尔折射率: 97.714 cm^3
• 极化性: 38.881622 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.21
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6