5-tert-butyl-4-{[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methyl}furan-2-carboxamide

• ChemBase编号: 784300
• 分子式: C19H32N2O4
• 平均质量: 352.46838
• 单一同位素质量: 352.23620751
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C19H32N2O4/c1-13-11-21(8-6-19(13,23)7-9-24-5)12-14-10-15(17(20)22)25-16(14)18(2,3)4/h10,13,23H,6-9,11-12H2,1-5H3,(H2,20,22)/t13-,19-/m1/s1
• InChIKey: YEEAOXBATVXGMJ-BFUOFWGJSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-{[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-{[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methyl}furan-2-carboxamide
• 别名: 5-tert-butyl-4-{[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.645305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5706633
• LogD (pH = 7.4): 0.20283474
• Log P: 1.024723
• 摩尔折射率: 98.5526 cm^3
• 极化性: 37.861347 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.43
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 7