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

• ChemBase ID: 858817
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)c1ccc(cn1)C(=O)NCCCc1ccccn1)C
• InChI: InChI=1S/C21H29N5O/c1-17(2)25-12-14-26(15-13-25)20-9-8-18(16-24-20)21(27)23-11-5-7-19-6-3-4-10-22-19/h3-4,6,8-10,16-17H,5,7,11-15H2,1-2H3,(H,23,27)
• InChIKey: MGEAAKBNQBVUFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(propan-2-yl)piperazin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(4-isopropylpiperazin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-(4-isopropyl-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): -0.20274398
• LogD (pH = 7.4): 1.6063676
• Log P: 2.2668402
• Molar Refractivity: 109.2237 cm^3
• Polarizability: 41.31 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: 1.86
• LOG S: -4.88
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6