1-(cyclopentylmethyl)-4-[(2-phenyl-1H-imidazol-4-yl)methyl]piperazine

• ChemBase ID: 649446
• Molecular Formular: C20H28N4
• Molecular Mass: 324.46312
• Monoisotopic Mass: 324.23139692
• SMILES: n1c([nH]cc1CN1CCN(CC2CCCC2)CC1)c1ccccc1
• Canonical SMILES: C1CCC(C1)CN1CCN(CC1)Cc1nc([nH]c1)c1ccccc1
• InChI: InChI=1S/C20H28N4/c1-2-8-18(9-3-1)20-21-14-19(22-20)16-24-12-10-23(11-13-24)15-17-6-4-5-7-17/h1-3,8-9,14,17H,4-7,10-13,15-16H2,(H,21,22)
• InChIKey: JMBPERDXNLVHTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopentylmethyl)-4-[(2-phenyl-1H-imidazol-4-yl)methyl]piperazine
• IUPAC Traditional name: 1-(cyclopentylmethyl)-4-[(2-phenyl-1H-imidazol-4-yl)methyl]piperazine
• Synonyms: 1-(cyclopentylmethyl)-4-[(2-phenyl-1H-imidazol-4-yl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.195555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.03413587
• LogD (pH = 7.4): 1.7377083
• Log P: 3.4192488
• Molar Refractivity: 109.329 cm^3
• Polarizability: 39.312473 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.47
• LOG S: -3.0
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5