2-{2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}pyridine-4-carboxamide

• ChemBase ID: 819439
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(c1cc(C(=O)N)ccn1)CC2
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)c1nccc(c1)C(=O)N)cccc2
• InChI: InChI=1S/C18H18N4O2/c19-16(23)12-5-8-20-15(11-12)22-9-6-18(7-10-22)13-3-1-2-4-14(13)21-17(18)24/h1-5,8,11H,6-7,9-10H2,(H2,19,23)(H,21,24)
• InChIKey: MQJYGCKRJQUZHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}pyridine-4-carboxamide
• IUPAC Traditional name: 2-{2-oxo-1H-spiro[indole-3,4'-piperidine]-1'-yl}pyridine-4-carboxamide
• Synonyms: 2-(2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.14295
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.465378
• LogD (pH = 7.4): 1.5317787
• Log P: 1.5327001
• Molar Refractivity: 92.9188 cm^3
• Polarizability: 33.792637 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.5
• LOG S: -2.83
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 2