5-[5-(1-cyclopentanecarbonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole

• ChemBase编号: 692512
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(noc1C1CCN(C(=O)C2CCCC2)CC1)c1cc2nc[nH]c2cc1
• Canonical SMILES: O=C(N1CCC(CC1)c1onc(n1)c1ccc2c(c1)nc[nH]2)C1CCCC1
• InChI: InChI=1S/C20H23N5O2/c26-20(14-3-1-2-4-14)25-9-7-13(8-10-25)19-23-18(24-27-19)15-5-6-16-17(11-15)22-12-21-16/h5-6,11-14H,1-4,7-10H2,(H,21,22)
• InChIKey: IKKDKGKXPXUIBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(1-cyclopentanecarbonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-[5-(1-cyclopentanecarbonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole
• 别名: 5-{5-[1-(cyclopentylcarbonyl)-4-piperidinyl]-1,2,4-oxadiazol-3-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.507614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.69175
• LogD (pH = 7.4): 2.9417837
• Log P: 2.9465382
• 摩尔折射率: 112.0351 cm^3
• 极化性: 40.04071 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.37
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3