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

• ChemBase编号: 590838
• 分子式: C22H21N5O3
• 平均质量: 403.43384
• 单一同位素质量: 403.16443956
• SMILES: n1c(C2CN(C(=O)CC2)Cc2cc(OC)ccc2)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C22H21N5O3/c1-29-17-4-2-3-14(9-17)11-27-12-16(6-8-20(27)28)22-25-21(26-30-22)15-5-7-18-19(10-15)24-13-23-18/h2-5,7,9-10,13,16H,6,8,11-12H2,1H3,(H,23,24)
• InChIKey: ITLUQZWLORMSLQ-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-[(3-methoxyphenyl)methyl]piperidin-2-one
• IUPAC传统名: 5-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• 别名: 5-[3-(1H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(3-methoxybenzyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 11.507516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6177511
• LogD (pH = 7.4): 2.8677814
• Log P: 2.872536
• 摩尔折射率: 121.71 cm^3
• 极化性: 43.670635 Å^3
• 极化表面积: 97.14 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: 6
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.43
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 5