1-(2,3-dihydro-1H-inden-2-yl)-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 342983
• Molecular Formular: C24H26N4O
• Molecular Mass: 386.48944
• Monoisotopic Mass: 386.21066147
• SMILES: N1(C2Cc3c(C2)cccc3)CC(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1Cc2c(C1)cccc2)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C24H26N4O/c29-24(26-21-9-3-10-22(16-21)28-13-5-11-25-28)20-8-4-12-27(17-20)23-14-18-6-1-2-7-19(18)15-23/h1-3,5-7,9-11,13,16,20,23H,4,8,12,14-15,17H2,(H,26,29)
• InChIKey: QTNGWJSVUNGSQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.75728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6313384
• LogD (pH = 7.4): 1.7846222
• Log P: 4.052098
• Molar Refractivity: 117.2024 cm^3
• Polarizability: 44.70796 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.26
• LOG S: -5.81
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4