N-[4-(1H-indol-2-yl)phenyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 588674
• 分子式: C26H26N4O
• 平均质量: 410.51084
• 单一同位素质量: 410.21066147
• SMILES: c1([nH]c2c(c1)cccc2)c1ccc(NC(=O)C2CCN(Cc3ccncc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccncc1)Nc1ccc(cc1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H26N4O/c31-26(21-11-15-30(16-12-21)18-19-9-13-27-14-10-19)28-23-7-5-20(6-8-23)25-17-22-3-1-2-4-24(22)29-25/h1-10,13-14,17,21,29H,11-12,15-16,18H2,(H,28,31)
• InChIKey: GZUAPZRAHSCHHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-indol-2-yl)phenyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(1H-indol-2-yl)phenyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide
• 别名: N-[4-(1H-indol-2-yl)phenyl]-1-(4-pyridinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.919113
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0835161
• LogD (pH = 7.4): 2.8509934
• Log P: 3.870371
• 摩尔折射率: 125.2032 cm^3
• 极化性: 50.176517 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.6
• LOG S: -5.83
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5