[1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl](thiophen-2-yl)methanol

• ChemBase编号: 431113
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(oc(nn1)C1CCC1)N1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)c1nnc(o1)C1CCC1
• InChI: InChI=1S/C16H21N3O2S/c20-14(13-5-2-10-22-13)11-6-8-19(9-7-11)16-18-17-15(21-16)12-3-1-4-12/h2,5,10-12,14,20H,1,3-4,6-9H2
• InChIKey: VLRAGPYCHJVNEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl](thiophen-2-yl)methanol
• IUPAC传统名: [1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl](thiophen-2-yl)methanol
• 别名: [1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl](2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5701907
• LogD (pH = 7.4): 2.5701907
• Log P: 2.570191
• 摩尔折射率: 87.0414 cm^3
• 极化性: 32.36966 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -4.37
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4