5-tert-butyl-4-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}furan-2-carboxamide

• ChemBase编号: 422341
• 分子式: C16H26N2O4
• 平均质量: 310.38864
• 单一同位素质量: 310.18925732
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C16H26N2O4/c1-15(2,3)13-11(7-12(22-13)14(17)20)8-18-6-4-5-16(21,9-18)10-19/h7,19,21H,4-6,8-10H2,1-3H3,(H2,17,20)
• InChIKey: SGGILNCCWHVJRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}furan-2-carboxamide
• 别名: 5-tert-butyl-4-{[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.34392
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8844388
• LogD (pH = 7.4): -0.17827618
• Log P: 0.29971614
• 摩尔折射率: 84.2988 cm^3
• 极化性: 32.286453 Å^3
• 极化表面积: 99.93 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: 5
• 质子供体: 3
• Log P: 0.07
• LOG S: -2.83
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 5