2-methyl-1-{1-[(1-propyl-1H-imidazol-2-yl)methyl]azetidin-3-yl}piperidine

• ChemBase ID: 493980
• Molecular Formular: C16H28N4
• Molecular Mass: 276.42032
• Monoisotopic Mass: 276.23139692
• SMILES: C1(N2C(C)CCCC2)CN(C1)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C16H28N4/c1-3-8-19-10-7-17-16(19)13-18-11-15(12-18)20-9-5-4-6-14(20)2/h7,10,14-15H,3-6,8-9,11-13H2,1-2H3
• InChIKey: MTXWNAISQXOIJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-{1-[(1-propyl-1H-imidazol-2-yl)methyl]azetidin-3-yl}piperidine
• IUPAC Traditional name: 2-methyl-1-{1-[(1-propylimidazol-2-yl)methyl]azetidin-3-yl}piperidine
• Synonyms: 2-methyl-1-{1-[(1-propyl-1H-imidazol-2-yl)methyl]azetidin-3-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2591152
• LogD (pH = 7.4): 0.81944287
• Log P: 2.1461732
• Molar Refractivity: 83.3329 cm^3
• Polarizability: 32.60502 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.01
• LOG S: -1.93
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5