1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 830481
• 分子式: C17H28N4O4
• 平均质量: 352.42862
• 单一同位素质量: 352.2110554
• SMILES: c1(CC(=O)N2CC(C(CC2)(CN2CCOCC2)O)(C)C)nonc1C
• Canonical SMILES: O=C(N1CCC(C(C1)(C)C)(O)CN1CCOCC1)Cc1nonc1C
• InChI: InChI=1S/C17H28N4O4/c1-13-14(19-25-18-13)10-15(22)21-5-4-17(23,16(2,3)11-21)12-20-6-8-24-9-7-20/h23H,4-12H2,1-3H3
• InChIKey: RJMNGECHQNVBRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: 3,3-dimethyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.92816
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8759356
• LogD (pH = 7.4): -1.1524853
• Log P: -0.62888306
• 摩尔折射率: 93.0381 cm^3
• 极化性: 35.65857 Å^3
• 极化表面积: 91.93 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: 7
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.05
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 4