2,4-dichloro-3-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenol

• ChemBase ID: 630062
• Molecular Formular: C14H16Cl2N4O
• Molecular Mass: 327.20904
• Monoisotopic Mass: 326.07011651
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1CC(c2nnc[nH]2)CCC1
• Canonical SMILES: Clc1ccc(c(c1CN1CCCC(C1)c1[nH]cnn1)Cl)O
• InChI: InChI=1S/C14H16Cl2N4O/c15-11-3-4-12(21)13(16)10(11)7-20-5-1-2-9(6-20)14-17-8-18-19-14/h3-4,8-9,21H,1-2,5-7H2,(H,17,18,19)
• InChIKey: ZMJZXIVEUYPHQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenol
• IUPAC Traditional name: 2,4-dichloro-3-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenol
• Synonyms: 2,4-dichloro-3-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.517871
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8800258
• LogD (pH = 7.4): 1.8502113
• Log P: 1.876866
• Molar Refractivity: 85.4451 cm^3
• Polarizability: 32.047913 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.17
• LOG S: -1.85
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3