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

• ChemBase编号: 615651
• 分子式: C17H28N4O4S
• 平均质量: 384.49362
• 单一同位素质量: 384.1831264
• SMILES: o1c(nnc1C)SCC(=O)N1CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: O=C(N1CCC(C(C1)(C)C)(O)CN1CCOCC1)CSc1nnc(o1)C
• InChI: InChI=1S/C17H28N4O4S/c1-13-18-19-15(25-13)26-10-14(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: KZNROXKJGVASBJ-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-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
• 别名: 3,3-dimethyl-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.928152
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0361285
• LogD (pH = 7.4): -1.3126783
• Log P: -0.78907615
• 摩尔折射率: 100.9711 cm^3
• 极化性: 38.747204 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.45
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 5