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

• ChemBase ID: 663854
• Molecular Formular: C20H32N6
• Molecular Mass: 356.50828
• Monoisotopic Mass: 356.26884505
• SMILES: n1(c(nnc1C1CCN(CC2CCCCC2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CC1CCCCC1)Cn1cncc1
• InChI: InChI=1S/C20H32N6/c1-2-26-19(15-25-13-10-21-16-25)22-23-20(26)18-8-11-24(12-9-18)14-17-6-4-3-5-7-17/h10,13,16-18H,2-9,11-12,14-15H2,1H3
• InChIKey: SSKIVHFUNFVFBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8543253
• LogD (pH = 7.4): -0.28461614
• Log P: 2.1016276
• Molar Refractivity: 106.5774 cm^3
• Polarizability: 40.123383 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.07
• LOG S: -3.41
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6