N-[4-(furan-2-yl)phenyl]-1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 517049
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: n1(c(CN2CC(C(=O)Nc3ccc(c4occc4)cc3)CCC2)ccc1)c1cnccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccn1c1cccnc1)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C26H26N4O2/c31-26(28-22-11-9-20(10-12-22)25-8-4-16-32-25)21-5-2-14-29(18-21)19-24-7-3-15-30(24)23-6-1-13-27-17-23/h1,3-4,6-13,15-17,21H,2,5,14,18-19H2,(H,28,31)
• InChIKey: IHUAIJGQLQFRIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)phenyl]-1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-[4-(furan-2-yl)phenyl]-1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidine-3-carboxamide
• 别名: N-[4-(2-furyl)phenyl]-1-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.626714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89841455
• LogD (pH = 7.4): 2.7442524
• Log P: 3.949282
• 摩尔折射率: 136.106 cm^3
• 极化性: 49.750153 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: 5
• 质子供体: 1
• Log P: 4.82
• LOG S: -5.62
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6