[(1-ethyl-1H-imidazol-2-yl)methyl][(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amine

• ChemBase ID: 665961
• Molecular Formular: C21H32N4
• Molecular Mass: 340.50558
• Monoisotopic Mass: 340.26269704
• SMILES: c1(n(ccn1)CC)CN(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CCn1ccnc1CN(CC1CCCN(C1)C)CCc1ccccc1
• InChI: InChI=1S/C21H32N4/c1-3-25-15-12-22-21(25)18-24(14-11-19-8-5-4-6-9-19)17-20-10-7-13-23(2)16-20/h4-6,8-9,12,15,20H,3,7,10-11,13-14,16-18H2,1-2H3
• InChIKey: ZFGYZZZMSGJZJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-1H-imidazol-2-yl)methyl][(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amine
• IUPAC Traditional name: [(1-ethylimidazol-2-yl)methyl][(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amine
• Synonyms: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-[(1-methyl-3-piperidinyl)methyl]-2-phenylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.595047
• LogD (pH = 7.4): 0.82271147
• Log P: 2.991921
• Molar Refractivity: 106.0657 cm^3
• Polarizability: 41.041744 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.95
• LOG S: -1.44
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 7