1-(1-benzofuran-2-ylmethyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 575171
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2CN(Cc3oc4c(c3)cccc4)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cc2c(o1)cccc2)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C25H26N4O2/c1-18-26-12-14-29(18)22-10-8-21(9-11-22)27-25(30)20-6-4-13-28(16-20)17-23-15-19-5-2-3-7-24(19)31-23/h2-3,5,7-12,14-15,20H,4,6,13,16-17H2,1H3,(H,27,30)
• InChIKey: JEHUPEDYXRCRIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzofuran-2-ylmethyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-benzofuran-2-ylmethyl)-N-[4-(2-methylimidazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(1-benzofuran-2-ylmethyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.355863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.59629637
• LogD (pH = 7.4): 1.8217692
• Log P: 3.5433164
• 摩尔折射率: 132.2136 cm^3
• 极化性: 48.063633 Å^3
• 极化表面积: 63.3 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: 5
• 质子供体: 1
• Log P: 4.65
• LOG S: -5.74
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5