2-{octahydro-1H-pyrido[1,2-a]piperazin-2-ylmethyl}-1-(propan-2-yl)-1H-imidazole

• ChemBase ID: 752879
• Molecular Formular: C15H26N4
• Molecular Mass: 262.39374
• Monoisotopic Mass: 262.21574685
• SMILES: c1(n(ccn1)C(C)C)CN1CC2N(CC1)CCCC2
• Canonical SMILES: CC(n1ccnc1CN1CCN2C(C1)CCCC2)C
• InChI: InChI=1S/C15H26N4/c1-13(2)19-8-6-16-15(19)12-17-9-10-18-7-4-3-5-14(18)11-17/h6,8,13-14H,3-5,7,9-12H2,1-2H3
• InChIKey: SQDOWDYEQMUCPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{octahydro-1H-pyrido[1,2-a]piperazin-2-ylmethyl}-1-(propan-2-yl)-1H-imidazole
• IUPAC Traditional name: 1-isopropyl-2-{octahydropyrido[1,2-a]piperazin-2-ylmethyl}imidazole
• Synonyms: 2-[(1-isopropyl-1H-imidazol-2-yl)methyl]octahydro-2H-pyrido[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9516578
• LogD (pH = 7.4): 0.20676513
• Log P: 1.6236508
• Molar Refractivity: 78.8089 cm^3
• Polarizability: 30.760311 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.59
• LOG S: -1.46
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3