5-({4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 389910
• 分子式: C17H26N8O3
• 平均质量: 390.44014
• 单一同位素质量: 390.21278673
• SMILES: c1(nc(on1)CN1CCC(c2n(c(nn2)CN2CCOCC2)C)CC1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C17H26N8O3/c1-23-13(10-25-6-8-27-9-7-25)20-21-17(23)12-2-4-24(5-3-12)11-14-19-16(15(18)26)22-28-14/h12H,2-11H2,1H3,(H2,18,26)
• InChIKey: XGXBMBSOAXKJGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-({4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-({4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183402
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.3135743
• LogD (pH = 7.4): -1.4343109
• Log P: -1.4021348
• 摩尔折射率: 104.5319 cm^3
• 极化性: 38.178574 Å^3
• 极化表面积: 128.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.47
• 极化表面积: 128.43 Å^2
• 可自由旋转的化学键: 6