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

• ChemBase ID: 835742
• Molecular Formular: C19H28N4
• Molecular Mass: 312.45242
• Monoisotopic Mass: 312.23139692
• SMILES: n1(cncc1)c1ccc(N2CCC(N[C@@H](C(C)C)C)CC2)cc1
• Canonical SMILES: CC([C@H](NC1CCN(CC1)c1ccc(cc1)n1cncc1)C)C
• InChI: InChI=1S/C19H28N4/c1-15(2)16(3)21-17-8-11-22(12-9-17)18-4-6-19(7-5-18)23-13-10-20-14-23/h4-7,10,13-17,21H,8-9,11-12H2,1-3H3/t16-/m1/s1
• InChIKey: LXSXJLPRLNZGMY-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.71020585
• LogD (pH = 7.4): 0.10473224
• Log P: 3.1490905
• Molar Refractivity: 106.7544 cm^3
• Polarizability: 37.808216 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: 3.32
• LOG S: -3.31
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 5