dimethyl[(1-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]amine

• ChemBase ID: 862598
• Molecular Formular: C19H27N5
• Molecular Mass: 325.45118
• Monoisotopic Mass: 325.22664589
• SMILES: n1n(cc(n1)CN(C)C)C1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: CN(Cc1nnn(c1)C1CCN(CC1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C19H27N5/c1-22(2)15-18-16-24(21-20-18)19-10-13-23(14-11-19)12-6-9-17-7-4-3-5-8-17/h3-9,16,19H,10-15H2,1-2H3/b9-6+
• InChIKey: XGBXJYVTJJLMGV-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[(1-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]amine
• IUPAC Traditional name: dimethyl[(1-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)methyl]amine
• Synonyms: N,N-dimethyl-1-(1-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.628889
• LogD (pH = 7.4): 1.3944827
• Log P: 2.4042935
• Molar Refractivity: 111.7212 cm^3
• Polarizability: 38.20508 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.56
• LOG S: -1.9
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6