1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-N-(3-methylbutan-2-yl)piperidin-4-amine

• ChemBase ID: 565302
• Molecular Formular: C20H30N4
• Molecular Mass: 326.479
• Monoisotopic Mass: 326.24704698
• SMILES: n1(c(ncc1)C)c1ccc(N2CCC(NC(C(C)C)C)CC2)cc1
• Canonical SMILES: CC(C(NC1CCN(CC1)c1ccc(cc1)n1ccnc1C)C)C
• InChI: InChI=1S/C20H30N4/c1-15(2)16(3)22-18-9-12-23(13-10-18)19-5-7-20(8-6-19)24-14-11-21-17(24)4/h5-8,11,14-16,18,22H,9-10,12-13H2,1-4H3
• InChIKey: XWJJRDWXAMUSNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-N-(3-methylbutan-2-yl)piperidin-4-amine
• IUPAC Traditional name: N-(3-methylbutan-2-yl)-1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-amine
• Synonyms: N-(1,2-dimethylpropyl)-1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1304995
• LogD (pH = 7.4): 0.12593873
• Log P: 3.2721553
• Molar Refractivity: 111.1951 cm^3
• Polarizability: 39.574287 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.59
• LOG S: -3.64
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 5