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

• ChemBase编号: 413441
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc(oc1C(C)(C)C)C(=O)N)CC1CC1
• InChI: InChI=1S/C20H32N2O3/c1-19(2,3)17-15(9-16(25-17)18(21)24)11-22-8-4-7-20(12-22,13-23)10-14-5-6-14/h9,14,23H,4-8,10-13H2,1-3H3,(H2,21,24)
• InChIKey: RFGPUPBXUAREMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.708848
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.40227997
• LogD (pH = 7.4): 1.3694706
• Log P: 2.315586
• 摩尔折射率: 99.3482 cm^3
• 极化性: 38.26707 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.74
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7