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

• ChemBase编号: 446755
• 分子式: C21H23FN2O2S
• 平均质量: 386.4829232
• 单一同位素质量: 386.14642721
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: Fc1cccc(c1)c1oc(c(n1)CN1CCC(CC1)C(c1cccs1)O)C
• InChI: InChI=1S/C21H23FN2O2S/c1-14-18(23-21(26-14)16-4-2-5-17(22)12-16)13-24-9-7-15(8-10-24)20(25)19-6-3-11-27-19/h2-6,11-12,15,20,25H,7-10,13H2,1H3
• InChIKey: GVANTGFVMHTWQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• IUPAC传统名: (1-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• 别名: (1-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinyl)(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8932076
• LogD (pH = 7.4): 3.483585
• Log P: 3.7808213
• 摩尔折射率: 114.9706 cm^3
• 极化性: 40.561123 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.91
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5