1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 325158
• Molecular Formular: C26H27N5O2
• Molecular Mass: 441.52488
• Monoisotopic Mass: 441.21647513
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(C(=O)Nc2cc(c3[nH]c4c(c3)cccc4)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1nn(c(c1)C)C)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H27N5O2/c1-17-13-24(29-30(17)2)26(33)31-12-6-9-20(16-31)25(32)27-21-10-5-8-18(14-21)23-15-19-7-3-4-11-22(19)28-23/h3-5,7-8,10-11,13-15,20,28H,6,9,12,16H2,1-2H3,(H,27,32)
• InChIKey: AFNGIEPWALNCGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1,5-dimethylpyrazole-3-carbonyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-[3-(1H-indol-2-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760919
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6138146
• LogD (pH = 7.4): 3.6138182
• Log P: 3.6138184
• Molar Refractivity: 141.2163 cm^3
• Polarizability: 50.778282 Å^3
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.62
• LOG S: -7.81
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 4