N-[3-(1H-indol-2-yl)phenyl]-1-[2-(1H-pyrazol-1-yl)acetyl]piperidine-4-carboxamide

• ChemBase ID: 375023
• Molecular Formular: C25H25N5O2
• Molecular Mass: 427.4983
• Monoisotopic Mass: 427.20082507
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CCN(C(=O)Cn3nccc3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)Cn1cccn1)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H25N5O2/c31-24(17-30-12-4-11-26-30)29-13-9-18(10-14-29)25(32)27-21-7-3-6-19(15-21)23-16-20-5-1-2-8-22(20)28-23/h1-8,11-12,15-16,18,28H,9-10,13-14,17H2,(H,27,32)
• InChIKey: KJOJNEPQJOCTTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-2-yl)phenyl]-1-[2-(1H-pyrazol-1-yl)acetyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(1H-indol-2-yl)phenyl]-1-[2-(pyrazol-1-yl)acetyl]piperidine-4-carboxamide
• Synonyms: N-[3-(1H-indol-2-yl)phenyl]-1-(1H-pyrazol-1-ylacetyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.810924
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6927874
• LogD (pH = 7.4): 2.692898
• Log P: 2.6928997
• Molar Refractivity: 135.421 cm^3
• Polarizability: 49.308804 Å^3
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.63
• LOG S: -6.31
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 5