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

• ChemBase ID: 370577
• Molecular Formular: C19H30N6
• Molecular Mass: 342.4817
• Monoisotopic Mass: 342.25319499
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C2CCCCCC2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C1CCCCCC1)Cn1cncc1
• InChI: InChI=1S/C19H30N6/c1-23-18(14-24-12-10-20-15-24)21-22-19(23)16-7-6-11-25(13-16)17-8-4-2-3-5-9-17/h10,12,15-17H,2-9,11,13-14H2,1H3
• InChIKey: SLEIITSWUODQPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9443405
• LogD (pH = 7.4): -0.48941687
• Log P: 2.030283
• Molar Refractivity: 101.545 cm^3
• Polarizability: 38.281754 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.62
• LOG S: -2.93
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 4