3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine

• ChemBase ID: 736760
• Molecular Formular: C21H26N6
• Molecular Mass: 362.47134
• Monoisotopic Mass: 362.22189486
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C/C=C/c2ccccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C/C=C/c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C21H26N6/c1-25-20(16-27-14-11-22-17-27)23-24-21(25)19-10-6-13-26(15-19)12-5-9-18-7-3-2-4-8-18/h2-5,7-9,11,14,17,19H,6,10,12-13,15-16H2,1H3/b9-5+
• InChIKey: MQFWNEMBTSEBFN-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine
• IUPAC Traditional name: 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine
• Synonyms: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1137944
• LogD (pH = 7.4): 1.1215972
• Log P: 2.1208327
• Molar Refractivity: 110.861 cm^3
• Polarizability: 41.0767 Å^3
• Polar Surface Area: 51.77 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: 2.19
• LOG S: -2.71
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6