2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 560042
• 分子式: C22H30N6O3
• 平均质量: 426.512
• 单一同位素质量: 426.23793885
• SMILES: n1c(noc1CN(C(=O)CC1N(CC2CCCCC2)CCNC1=O)C)c1cnccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1onc(n1)c1cccnc1)C)CC1CCCCC1
• InChI: InChI=1S/C22H30N6O3/c1-27(15-19-25-21(26-31-19)17-8-5-9-23-13-17)20(29)12-18-22(30)24-10-11-28(18)14-16-6-3-2-4-7-16/h5,8-9,13,16,18H,2-4,6-7,10-12,14-15H2,1H3,(H,24,30)
• InChIKey: QCNYOIKNWLSPQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.992557
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.68537235
• LogD (pH = 7.4): 0.99149585
• Log P: 1.391013
• 摩尔折射率: 126.5224 cm^3
• 极化性: 44.95546 Å^3
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.97
• LOG S: -1.11
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 7