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

• ChemBase编号: 452362
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1(c(ncc1)CNC(=O)C1CCN(Cc2occc2)CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCc1nccn1C(C)C
• InChI: InChI=1S/C18H26N4O2/c1-14(2)22-10-7-19-17(22)12-20-18(23)15-5-8-21(9-6-15)13-16-4-3-11-24-16/h3-4,7,10-11,14-15H,5-6,8-9,12-13H2,1-2H3,(H,20,23)
• InChIKey: UGRWHQLZHRJGLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[(1-isopropylimidazol-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-[(1-isopropyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• 摩尔折射率: 93.0509 cm^3
• 极化性: 35.784092 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
• Acid pKa: 13.305112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1135244
• LogD (pH = 7.4): 0.1645252
• Log P: 1.1409619

Provided by Chembridge

• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.17