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

• ChemBase ID: 525656
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C19H25N5O/c1-23-11-13-24(14-12-23)18-8-7-16(15-22-18)19(25)21-10-4-6-17-5-2-3-9-20-17/h2-3,5,7-9,15H,4,6,10-14H2,1H3,(H,21,25)
• InChIKey: MFAANHOIAZWWEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.611188
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4679273
• LogD (pH = 7.4): 1.1843693
• Log P: 1.4934572
• Molar Refractivity: 100.0563 cm^3
• Polarizability: 37.62572 Å^3
• Polar Surface Area: 61.36 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: 1.02
• LOG S: -4.08
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6