5-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one

• ChemBase编号: 739454
• 分子式: C20H24N6O3
• 平均质量: 396.44296
• 单一同位素质量: 396.19098866
• SMILES: n1c(C2CN(C(=O)CC2)CCN2CCOCC2)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: O=C1CCC(CN1CCN1CCOCC1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C20H24N6O3/c27-18-4-2-15(12-26(18)6-5-25-7-9-28-10-8-25)20-23-19(24-29-20)14-1-3-16-17(11-14)22-13-21-16/h1,3,11,13,15H,2,4-10,12H2,(H,21,22)
• InChIKey: AWSFYGYUGWXBFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• 别名: 5-[3-(1H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[2-(4-morpholinyl)ethyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 11.507518
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.09591103
• LogD (pH = 7.4): 1.0248569
• Log P: 1.0510551
• 摩尔折射率: 117.7278 cm^3
• 极化性: 42.26764 Å^3
• 极化表面积: 100.38 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: 7
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.79
• 极化表面积: 100.38 Å^2
• 可自由旋转的化学键: 5