1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 754147
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(oc(nn1)C1CCC1)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: OC1(CCN(CC1)c1nnc(o1)C1CCC1)Cn1cncc1
• InChI: InChI=1S/C15H21N5O2/c21-15(10-19-9-6-16-11-19)4-7-20(8-5-15)14-18-17-13(22-14)12-2-1-3-12/h6,9,11-12,21H,1-5,7-8,10H2
• InChIKey: BVGWUQBPNTXPMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.251534
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2871044
• LogD (pH = 7.4): 0.17738688
• Log P: 0.24316424
• 摩尔折射率: 82.8808 cm^3
• 极化性: 30.469616 Å^3
• 极化表面积: 80.21 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: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.79
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 4