3-methyl-N-(2-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}ethyl)furan-2-carboxamide

• ChemBase编号: 684980
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(n(ccn1)C)CN1CC(CCNC(=O)c2c(cco2)C)CCC1
• Canonical SMILES: O=C(c1occc1C)NCCC1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C18H26N4O2/c1-14-6-11-24-17(14)18(23)20-7-5-15-4-3-9-22(12-15)13-16-19-8-10-21(16)2/h6,8,10-11,15H,3-5,7,9,12-13H2,1-2H3,(H,20,23)
• InChIKey: HCRPUVMNLYWHNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(2-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}ethyl)furan-2-carboxamide
• IUPAC传统名: 3-methyl-N-(2-{1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl}ethyl)furan-2-carboxamide
• 别名: 3-methyl-N-(2-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}ethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.560748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5466921
• LogD (pH = 7.4): 1.0313652
• Log P: 1.4560513
• 摩尔折射率: 94.1264 cm^3
• 极化性: 35.503475 Å^3
• 极化表面积: 63.3 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: 1.6
• LOG S: -2.98
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6