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

• ChemBase编号: 577230
• 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)CN1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C19H32N2O4/c1-18(2,3)16-14(10-15(25-16)17(20)23)11-21-8-5-6-19(12-21,13-22)7-9-24-4/h10,22H,5-9,11-13H2,1-4H3,(H2,20,23)
• InChIKey: QQDPAYQRENOUCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.708694
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2856331
• LogD (pH = 7.4): 0.48515317
• Log P: 1.2541721
• 摩尔折射率: 98.6807 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.57
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 8