1-(2-{4-[3-(2-methylphenyl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine

• ChemBase ID: 478811
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C21H30N6O/c1-17-5-2-3-7-19(17)18-6-4-10-26(15-18)21(28)20-16-27(24-23-20)14-13-25-11-8-22-9-12-25/h2-3,5,7,16,18,22H,4,6,8-15H2,1H3
• InChIKey: LISQIRSXGHOXPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[3-(2-methylphenyl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine
• IUPAC Traditional name: 1-(2-{4-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,2,3-triazol-1-yl}ethyl)piperazine
• Synonyms: 1-[2-(4-{[3-(2-methylphenyl)-1-piperidinyl]carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0972413
• LogD (pH = 7.4): 0.2251693
• Log P: 2.0493534
• Molar Refractivity: 122.3425 cm^3
• Polarizability: 42.233036 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.76
• LOG S: -2.64
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5