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

• ChemBase编号: 444106
• 分子式: C25H30N2O2
• 平均质量: 390.5179
• 单一同位素质量: 390.23072821
• SMILES: n1c(c(oc1c1ccc(cc1)C)C)CN1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C25H30N2O2/c1-18-8-10-22(11-9-18)25-26-23(19(2)29-25)17-27-14-12-21(13-15-27)24(28)16-20-6-4-3-5-7-20/h3-11,21,24,28H,12-17H2,1-2H3
• InChIKey: AMMKTOJCFYLEIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-2-phenylethan-1-ol
• IUPAC传统名: 1-(1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-2-phenylethanol
• 别名: 1-(1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-piperidinyl)-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.267824
• LogD (pH = 7.4): 3.9943967
• Log P: 4.5273204
• 摩尔折射率: 127.6605 cm^3
• 极化性: 45.805634 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: 4.07
• LOG S: -5.44
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6