1-(1-ethyl-1H-pyrazole-4-carbonyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 414968
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: c1(C(=O)N2CC(C(=O)Nc3cc(c4[nH]c5c(c4)cccc5)ccc3)CCC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H27N5O2/c1-2-31-17-21(15-27-31)26(33)30-12-6-9-20(16-30)25(32)28-22-10-5-8-18(13-22)24-14-19-7-3-4-11-23(19)29-24/h3-5,7-8,10-11,13-15,17,20,29H,2,6,9,12,16H2,1H3,(H,28,32)
• InChIKey: OQCYXKBCSNDGGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazole-4-carbonyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-ethylpyrazole-4-carbonyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-N-[3-(1H-indol-2-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.760919
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.385202
• LogD (pH = 7.4): 3.3852143
• Log P: 3.3852148
• 摩尔折射率: 141.1872 cm^3
• 极化性: 50.854813 Å^3
• 极化表面积: 83.02 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: 4
• 质子供体: 2
• Log P: 3.88
• LOG S: -7.59
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4