3-({3-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}methyl)-N-(pyridin-4-yl)benzamide

• ChemBase ID: 777552
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: N1(C(=O)CCC1)CC1CN(Cc2cc(C(=O)Nc3ccncc3)ccc2)CCC1
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)Cc1cccc(c1)C(=O)Nc1ccncc1
• InChI: InChI=1S/C23H28N4O2/c28-22-7-3-13-27(22)17-19-5-2-12-26(16-19)15-18-4-1-6-20(14-18)23(29)25-21-8-10-24-11-9-21/h1,4,6,8-11,14,19H,2-3,5,7,12-13,15-17H2,(H,24,25,29)
• InChIKey: DIPDVPBQDQOZON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}methyl)-N-(pyridin-4-yl)benzamide
• IUPAC Traditional name: 3-({3-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}methyl)-N-(pyridin-4-yl)benzamide
• Synonyms: 3-({3-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}methyl)-N-pyridin-4-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.098097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0657339
• LogD (pH = 7.4): 1.0066935
• Log P: 1.7717159
• Molar Refractivity: 115.3141 cm^3
• Polarizability: 43.566532 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.91
• LOG S: -3.69
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6