5-tert-butyl-4-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}furan-2-carboxamide

• ChemBase编号: 362188
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C20H30N4O2/c1-5-24-10-8-22-19(24)14-7-6-9-23(12-14)13-15-11-16(18(21)25)26-17(15)20(2,3)4/h8,10-11,14H,5-7,9,12-13H2,1-4H3,(H2,21,25)
• InChIKey: ARQMMOJMLZJVRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.728145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.96059036
• LogD (pH = 7.4): 1.1630347
• Log P: 2.3012753
• 摩尔折射率: 103.2964 cm^3
• 极化性: 39.100822 Å^3
• 极化表面积: 77.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.43
• 极化表面积: 77.29 Å^2
• 可自由旋转的化学键: 6