1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 590151
• Molecular Formular: C20H25ClN4S
• Molecular Mass: 388.9573
• Monoisotopic Mass: 388.1488455
• SMILES: n1(c(nnc1SCC=C)C1CN(C/C(=C/c2ccccc2)/Cl)CCC1)C
• Canonical SMILES: C=CCSc1nnc(n1C)C1CCCN(C1)C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C20H25ClN4S/c1-3-12-26-20-23-22-19(24(20)2)17-10-7-11-25(14-17)15-18(21)13-16-8-5-4-6-9-16/h3-6,8-9,13,17H,1,7,10-12,14-15H2,2H3/b18-13-
• InChIKey: GSWGMEPPSZMBEO-AQTBWJFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 3-[5-(allylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0401073
• LogD (pH = 7.4): 4.289505
• Log P: 4.394689
• Molar Refractivity: 115.2302 cm^3
• Polarizability: 43.081947 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.41
• LOG S: -5.91
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7