benzyl 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

• ChemBase ID: 531367
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)OCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)OCc1ccccc1
• InChI: InChI=1S/C20H24N6O2/c1-24-18(13-25-11-9-21-15-25)22-23-19(24)17-8-5-10-26(12-17)20(27)28-14-16-6-3-2-4-7-16/h2-4,6-7,9,11,15,17H,5,8,10,12-14H2,1H3
• InChIKey: QSEYJIUYCSVGCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8316314
• LogD (pH = 7.4): 1.296393
• Log P: 1.3571024
• Molar Refractivity: 106.4372 cm^3
• Polarizability: 39.86637 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.35
• LOG S: -3.13
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 6