3-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 859700
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: c1(C(=O)N2CCC(CCC(=O)N3CCOCC3)CC2)nonc1C
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)C(=O)c1nonc1C
• InChI: InChI=1S/C16H24N4O4/c1-12-15(18-24-17-12)16(22)20-6-4-13(5-7-20)2-3-14(21)19-8-10-23-11-9-19/h13H,2-11H2,1H3
• InChIKey: HNHOTCMUGBWHIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4945064
• LogD (pH = 7.4): -0.49450612
• Log P: -0.49450612
• 摩尔折射率: 87.768 cm^3
• 极化性: 32.731487 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: 0.07
• LOG S: -0.72
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4