(5-{1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase ID: 568959
• Molecular Formular: C16H20Cl2N4O
• Molecular Mass: 355.2622
• Monoisotopic Mass: 354.10141664
• SMILES: c1(n(c(nn1)CO)C)C1CN(Cc2cc(c(cc2)Cl)Cl)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H20Cl2N4O/c1-21-15(10-23)19-20-16(21)12-3-2-6-22(9-12)8-11-4-5-13(17)14(18)7-11/h4-5,7,12,23H,2-3,6,8-10H2,1H3
• InChIKey: ORLRUMVKPCCPTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol
• IUPAC Traditional name: (5-{1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl}-4-methyl-1,2,4-triazol-3-yl)methanol
• Synonyms: {5-[1-(3,4-dichlorobenzyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.82828
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16017468
• LogD (pH = 7.4): 1.7848691
• Log P: 2.1219773
• Molar Refractivity: 94.5038 cm^3
• Polarizability: 35.649857 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -2.52
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 4