N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]cycloheptanamine

• ChemBase ID: 542629
• Molecular Formular: C19H27N3
• Molecular Mass: 297.43778
• Monoisotopic Mass: 297.22049788
• SMILES: n1cn(cc1)CCC(NC1CCCCCC1)c1ccccc1
• Canonical SMILES: C1CCCC(CC1)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C19H27N3/c1-2-7-11-18(10-6-1)21-19(17-8-4-3-5-9-17)12-14-22-15-13-20-16-22/h3-5,8-9,13,15-16,18-19,21H,1-2,6-7,10-12,14H2
• InChIKey: ZGFQVKVVXMTPSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]cycloheptanamine
• IUPAC Traditional name: N-[3-(imidazol-1-yl)-1-phenylpropyl]cycloheptanamine
• Synonyms: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]cycloheptanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.038260706
• LogD (pH = 7.4): 0.9735606
• Log P: 3.8020875
• Molar Refractivity: 91.3973 cm^3
• Polarizability: 35.90765 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.12
• LOG S: -3.88
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 6