1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperazine

• ChemBase ID: 448137
• Molecular Formular: C19H31N5O
• Molecular Mass: 345.48234
• Monoisotopic Mass: 345.25286064
• SMILES: C(=O)(C1(N2CCCC2)CCCC1)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H31N5O/c1-21-11-8-20-17(21)16-22-12-14-23(15-13-22)18(25)19(6-2-3-7-19)24-9-4-5-10-24/h8,11H,2-7,9-10,12-16H2,1H3
• InChIKey: PYYVUCWYWRUTSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperazine
• IUPAC Traditional name: 1-[(1-methylimidazol-2-yl)methyl]-4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperazine
• Synonyms: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[(1-pyrrolidin-1-ylcyclopentyl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.65732336
• Log P: 1.047174
• Molar Refractivity: 99.5235 cm^3
• Polarizability: 38.600014 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.7728357

供应商提供(Chembridge)

• Log P: 1.41
• LOG S: -2.92
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0