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

• ChemBase ID: 349560
• Molecular Formular: C23H31N5O
• Molecular Mass: 393.52514
• Monoisotopic Mass: 393.25286064
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCN(CC1)C1CCCC1)NCCCc1ccccn1
• InChI: InChI=1S/C23H31N5O/c29-23(25-13-5-7-20-6-3-4-12-24-20)19-10-11-22(26-18-19)28-16-14-27(15-17-28)21-8-1-2-9-21/h3-4,6,10-12,18,21H,1-2,5,7-9,13-17H2,(H,25,29)
• InChIKey: NPIFQUYSUZNSMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.611186
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.012858769
• LogD (pH = 7.4): 1.8015419
• Log P: 2.848159
• Molar Refractivity: 116.4695 cm^3
• Polarizability: 44.264954 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -5.72
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7