4-({4-methyl-5-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

• ChemBase编号: 465112
• 分子式: C17H25N7O3
• 平均质量: 375.4255
• 单一同位素质量: 375.2018877
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nonc2C)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(c1nonc1C)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C17H25N7O3/c1-12-15(21-27-20-12)17(25)24-5-3-13(4-6-24)16-19-18-14(22(16)2)11-23-7-9-26-10-8-23/h13H,3-11H2,1-2H3
• InChIKey: KMPTYDJZQNEMPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.3556806
• LogD (pH = 7.4): -1.2900167
• Log P: -1.289112
• 摩尔折射率: 100.7687 cm^3
• 极化性: 36.652065 Å^3
• 极化表面积: 102.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -0.09
• LOG S: -3.17
• 极化表面积: 102.41 Å^2
• 可自由旋转的化学键: 4