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

• ChemBase编号: 321717
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: n1c(oc(c1CN1CCC(C(Cc2ccccc2)O)CC1)C)c1sccc1
• Canonical SMILES: OC(C1CCN(CC1)Cc1nc(oc1C)c1cccs1)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O2S/c1-16-19(23-22(26-16)21-8-5-13-27-21)15-24-11-9-18(10-12-24)20(25)14-17-6-3-2-4-7-17/h2-8,13,18,20,25H,9-12,14-15H2,1H3
• InChIKey: DCZQSSWQASELPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-2-phenylethan-1-ol
• IUPAC传统名: 1-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-2-phenylethanol
• 别名: 1-(1-{[5-methyl-2-(2-thienyl)-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): 1.8330119
• LogD (pH = 7.4): 3.4560125
• Log P: 3.791047
• 摩尔折射率: 119.5092 cm^3
• 极化性: 42.686512 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: 3.7
• LOG S: -4.53
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6