N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)cyclopentanamine

• ChemBase ID: 461445
• Molecular Formular: C20H27N5
• Molecular Mass: 337.46188
• Monoisotopic Mass: 337.22664589
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC2CCCC2)cccn1
• Canonical SMILES: C1CCC(C1)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H27N5/c1-2-8-18(7-1)23-16-17-6-5-11-22-20(17)25-14-12-24(13-15-25)19-9-3-4-10-21-19/h3-6,9-11,18,23H,1-2,7-8,12-16H2
• InChIKey: LDPBSTRSAAJNIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)cyclopentanamine
• IUPAC Traditional name: N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)cyclopentanamine
• Synonyms: N-({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)cyclopentanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -4.53

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.56243694
• LogD (pH = 7.4): 1.528637
• Log P: 3.4861503
• Molar Refractivity: 103.0096 cm^3
• Polarizability: 38.89529 Å^3
• Polar Surface Area: 44.29 Å^2