6-{octahydropyrrolo[1,2-a]piperazin-2-yl}-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase ID: 755395
• Molecular Formular: C22H32N6O
• Molecular Mass: 396.52908
• Monoisotopic Mass: 396.26375967
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CC3N(CC2)CCC3)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CCN2C(C1)CCC2)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C22H32N6O/c1-17(2)21-23-9-12-27(21)11-4-8-24-22(29)18-6-7-20(25-15-18)28-14-13-26-10-3-5-19(26)16-28/h6-7,9,12,15,17,19H,3-5,8,10-11,13-14,16H2,1-2H3,(H,24,29)
• InChIKey: JERLKUUAYPJEBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{octahydropyrrolo[1,2-a]piperazin-2-yl}-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC Traditional name: 6-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-N-[3-(2-isopropylimidazol-1-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.609996
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9815118
• LogD (pH = 7.4): 0.44548598
• Log P: 2.1785488
• Molar Refractivity: 116.3276 cm^3
• Polarizability: 43.741882 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.73
• LOG S: -5.31
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6