2-[4-(2,5-dimethylfuran-3-carbonyl)morpholin-3-yl]-1-[4-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 816475
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: c1(C(=O)N2C(CC(=O)N3CCC(CC3)CO)COCC2)c(oc(c1)C)C
• Canonical SMILES: OCC1CCN(CC1)C(=O)CC1COCCN1C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C19H28N2O5/c1-13-9-17(14(2)26-13)19(24)21-7-8-25-12-16(21)10-18(23)20-5-3-15(11-22)4-6-20/h9,15-16,22H,3-8,10-12H2,1-2H3
• InChIKey: MHKWEXQGVWVAPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,5-dimethylfuran-3-carbonyl)morpholin-3-yl]-1-[4-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(2,5-dimethylfuran-3-carbonyl)morpholin-3-yl]-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: (1-{[4-(2,5-dimethyl-3-furoyl)-3-morpholinyl]acetyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.467148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21406129
• LogD (pH = 7.4): -0.21406108
• Log P: -0.21406107
• 摩尔折射率: 97.4292 cm^3
• 极化性: 36.808453 Å^3
• 极化表面积: 83.22 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: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.29
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 4