(1-{1-[(1-benzyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine

• ChemBase ID: 409010
• Molecular Formular: C19H25N7
• Molecular Mass: 351.4487
• Monoisotopic Mass: 351.21714384
• SMILES: n1n(cc(n1)CN)C1CCN(Cc2n(cnc2)Cc2ccccc2)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)Cc1cncn1Cc1ccccc1
• InChI: InChI=1S/C19H25N7/c20-10-17-13-26(23-22-17)18-6-8-24(9-7-18)14-19-11-21-15-25(19)12-16-4-2-1-3-5-16/h1-5,11,13,15,18H,6-10,12,14,20H2
• InChIKey: MBEAEOFWNISYQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{1-[(1-benzyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine
• IUPAC Traditional name: (1-{1-[(3-benzylimidazol-4-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methanamine
• Synonyms: 1-(1-{1-[(1-benzyl-1H-imidazol-5-yl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8945365
• LogD (pH = 7.4): -0.664069
• Log P: 0.7284299
• Molar Refractivity: 113.6749 cm^3
• Polarizability: 39.15158 Å^3
• Polar Surface Area: 77.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.12
• LOG S: -1.96
• Polar Surface Area: 77.79 Å^2
• Rotatable Bonds: 6