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

• ChemBase ID: 687617
• Molecular Formular: C21H25FN6
• Molecular Mass: 380.4618032
• Monoisotopic Mass: 380.21247305
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C/C=C/c2ccc(F)cc2)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C21H25FN6/c1-26-20(15-28-13-10-23-16-28)24-25-21(26)18-5-3-12-27(14-18)11-2-4-17-6-8-19(22)9-7-17/h2,4,6-10,13,16,18H,3,5,11-12,14-15H2,1H3/b4-2+
• InChIKey: QKULUAHJPQNOQI-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.85469055
• LogD (pH = 7.4): 1.3819621
• Log P: 2.2635345
• Molar Refractivity: 111.0774 cm^3
• Polarizability: 40.725883 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: 2.2
• LOG S: -2.85
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6