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

• ChemBase编号: 779759
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)C2CN(Cc3occc3)CCC2)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C22H26N4O2/c1-17-23-10-12-26(17)21-9-3-2-6-18(21)14-24-22(27)19-7-4-11-25(15-19)16-20-8-5-13-28-20/h2-3,5-6,8-10,12-13,19H,4,7,11,14-16H2,1H3,(H,24,27)
• InChIKey: XWRSRLYHFGPKLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.268492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6709619
• LogD (pH = 7.4): 0.8759188
• Log P: 2.231343
• 摩尔折射率: 118.9401 cm^3
• 极化性: 42.37056 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: 2.04
• LOG S: -3.7
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6