6-(4-methyl-3-oxopiperazin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase ID: 862432
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CC(=O)N(CC1)C
• Canonical SMILES: O=C1CN(CCN1C)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C19H23N5O2/c1-23-11-12-24(14-18(23)25)17-8-7-15(13-22-17)19(26)21-10-4-6-16-5-2-3-9-20-16/h2-3,5,7-9,13H,4,6,10-12,14H2,1H3,(H,21,26)
• InChIKey: QDUGGRZCMYWXLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methyl-3-oxopiperazin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(4-methyl-3-oxopiperazin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-(4-methyl-3-oxo-1-piperazinyl)-N-[3-(2-pyridinyl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.596433
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.47380278
• LogD (pH = 7.4): 0.5915821
• Log P: 0.5932056
• Molar Refractivity: 99.7374 cm^3
• Polarizability: 37.32278 Å^3
• Polar Surface Area: 78.43 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: 1.08
• LOG S: -4.03
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6