1'-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase ID: 822267
• Molecular Formular: C23H22N4O2
• Molecular Mass: 386.44638
• Monoisotopic Mass: 386.17427596
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C(=O)c1cc(Cn3nccc3)ccc1)CC2
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)C(=O)c1cccc(c1)Cn1cccn1)cccc2
• InChI: InChI=1S/C23H22N4O2/c28-21(18-6-3-5-17(15-18)16-27-12-4-11-24-27)26-13-9-23(10-14-26)19-7-1-2-8-20(19)25-22(23)29/h1-8,11-12,15H,9-10,13-14,16H2,(H,25,29)
• InChIKey: NCEYSOPWDISGQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC Traditional name: 1'-[3-(pyrazol-1-ylmethyl)benzoyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• Synonyms: 1'-[3-(1H-pyrazol-1-ylmethyl)benzoyl]spiro[indole-3,4'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.236344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.647433
• LogD (pH = 7.4): 2.6475542
• Log P: 2.6475563
• Molar Refractivity: 123.643 cm^3
• Polarizability: 41.699562 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -3.41
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3