{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}(4-phenylbutan-2-yl)amine

• ChemBase ID: 865689
• Molecular Formular: C18H25N3
• Molecular Mass: 283.4112
• Monoisotopic Mass: 283.20484782
• SMILES: C1(CC1)(Cn1cncc1)CNC(CCc1ccccc1)C
• Canonical SMILES: CC(CCc1ccccc1)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C18H25N3/c1-16(7-8-17-5-3-2-4-6-17)20-13-18(9-10-18)14-21-12-11-19-15-21/h2-6,11-12,15-16,20H,7-10,13-14H2,1H3
• InChIKey: FTOYQZYVSXPCCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}(4-phenylbutan-2-yl)amine
• IUPAC Traditional name: {[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}(4-phenylbutan-2-yl)amine
• Synonyms: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-4-phenylbutan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.60771567
• LogD (pH = 7.4): 0.31186226
• Log P: 3.1562355
• Molar Refractivity: 86.8438 cm^3
• Polarizability: 33.98573 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.01
• LOG S: -2.83
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 8