N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 597344
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1c(c[nH]c1)CN1CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: O=C(c1ccco1)NCC1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C15H20N4O2/c20-15(14-4-2-6-21-14)17-7-12-3-1-5-19(9-12)10-13-8-16-11-18-13/h2,4,6,8,11-12H,1,3,5,7,9-10H2,(H,16,18)(H,17,20)
• InChIKey: FWGTZRBHMIPGCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}furan-2-carboxamide
• 别名: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 12.876686
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4700822
• LogD (pH = 7.4): -0.0053371154
• Log P: 0.32424742
• 摩尔折射率: 79.6395 cm^3
• 极化性: 30.148083 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.0
• LOG S: -2.61
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5