N-[3-(1H-indol-2-yl)phenyl]-1-(1H-pyrazol-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 668951
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(Cc3n[nH]cc3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1n[nH]cc1)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H25N5O/c30-24(19-7-4-12-29(15-19)16-21-10-11-25-28-21)26-20-8-3-6-17(13-20)23-14-18-5-1-2-9-22(18)27-23/h1-3,5-6,8-11,13-14,19,27H,4,7,12,15-16H2,(H,25,28)(H,26,30)
• InChIKey: UQSDOFCYXHSLEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indol-2-yl)phenyl]-1-(1H-pyrazol-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(1H-indol-2-yl)phenyl]-1-(1H-pyrazol-3-ylmethyl)piperidine-3-carboxamide
• 别名: N-[3-(1H-indol-2-yl)phenyl]-1-(1H-pyrazol-3-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.6241865
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6271096
• LogD (pH = 7.4): 3.2690694
• Log P: 3.629607
• 摩尔折射率: 120.3713 cm^3
• 极化性: 47.836437 Å^3
• 极化表面积: 76.81 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: 3
• Log P: 4.0
• LOG S: -5.22
• 极化表面积: 76.81 Å^2
• 可自由旋转的化学键: 5