1-[4-(1H-imidazol-1-yl)phenyl]-N-[3-(methylamino)propyl]piperidin-4-amine

• ChemBase ID: 423518
• Molecular Formular: C18H27N5
• Molecular Mass: 313.44048
• Monoisotopic Mass: 313.22664589
• SMILES: n1(cncc1)c1ccc(N2CCC(CC2)NCCCNC)cc1
• Canonical SMILES: CNCCCNC1CCN(CC1)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C18H27N5/c1-19-9-2-10-21-16-7-12-22(13-8-16)17-3-5-18(6-4-17)23-14-11-20-15-23/h3-6,11,14-16,19,21H,2,7-10,12-13H2,1H3
• InChIKey: FMUBJKQUYASKMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-imidazol-1-yl)phenyl]-N-[3-(methylamino)propyl]piperidin-4-amine
• IUPAC Traditional name: 1-[4-(imidazol-1-yl)phenyl]-N-[3-(methylamino)propyl]piperidin-4-amine
• Synonyms: N-{1-[4-(1H-imidazol-1-yl)phenyl]piperidin-4-yl}-N'-methylpropane-1,3-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.5395722
• LogD (pH = 7.4): -3.0689769
• Log P: 1.1837686
• Molar Refractivity: 106.1812 cm^3
• Polarizability: 37.482574 Å^3
• Polar Surface Area: 45.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.73
• LOG S: -1.96
• Polar Surface Area: 45.12 Å^2
• Rotatable Bonds: 7