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

• ChemBase编号: 452987
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: N1(C(=O)Cc2onc(c2)C)CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: O=C(N1CCC(C(C1)(C)C)(O)CN1CCOCC1)Cc1onc(c1)C
• InChI: InChI=1S/C18H29N3O4/c1-14-10-15(25-19-14)11-16(22)21-5-4-18(23,17(2,3)12-21)13-20-6-8-24-9-7-20/h10,23H,4-9,11-13H2,1-3H3
• InChIKey: HUCHGWQMJCXRMX-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-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: 3,3-dimethyl-1-[(3-methylisoxazol-5-yl)acetyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.92816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5660894
• LogD (pH = 7.4): -0.8426344
• Log P: -0.31903216
• 摩尔折射率: 94.359 cm^3
• 极化性: 36.490646 Å^3
• 极化表面积: 79.04 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: 1
• Log P: 0.31
• LOG S: -3.34
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 4