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

• ChemBase编号: 735742
• 分子式: C21H23ClN2O2S
• 平均质量: 402.93752
• 单一同位素质量: 402.11687667
• SMILES: c1(nc(c(o1)C)CN1CCC(C(c2sccc2)O)CC1)c1c(Cl)cccc1
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C21H23ClN2O2S/c1-14-18(23-21(26-14)16-5-2-3-6-17(16)22)13-24-10-8-15(9-11-24)20(25)19-7-4-12-27-19/h2-7,12,15,20,25H,8-11,13H2,1H3
• InChIKey: IZARMWAJSIMISM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• IUPAC传统名: (1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• 别名: (1-{[2-(2-chlorophenyl)-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): 2.363641
• LogD (pH = 7.4): 3.949577
• Log P: 4.242164
• 摩尔折射率: 119.559 cm^3
• 极化性: 42.782986 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: 3.7
• LOG S: -4.98
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5