1-[3-(2,3-dichlorophenyl)-1-methyl-1H-1,2,4-triazol-5-yl]piperidine

• ChemBase ID: 664281
• Molecular Formular: C14H16Cl2N4
• Molecular Mass: 311.20964
• Monoisotopic Mass: 310.07520189
• SMILES: n1c(nn(c1N1CCCCC1)C)c1c(c(Cl)ccc1)Cl
• Canonical SMILES: Cn1nc(nc1N1CCCCC1)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C14H16Cl2N4/c1-19-14(20-8-3-2-4-9-20)17-13(18-19)10-6-5-7-11(15)12(10)16/h5-7H,2-4,8-9H2,1H3
• InChIKey: UUQSAXZQLXNHQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2,3-dichlorophenyl)-1-methyl-1H-1,2,4-triazol-5-yl]piperidine
• IUPAC Traditional name: 1-[5-(2,3-dichlorophenyl)-2-methyl-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-[3-(2,3-dichlorophenyl)-1-methyl-1H-1,2,4-triazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8423343
• LogD (pH = 7.4): 4.8424063
• Log P: 4.8424067
• Molar Refractivity: 105.2001 cm^3
• Polarizability: 31.70093 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.23
• LOG S: -4.23
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 2