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

• ChemBase ID: 843334
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCCC2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C1CCCC1)Cn1cncc1
• InChI: InChI=1S/C19H28N6O/c1-2-25-17(13-23-12-9-20-14-23)21-22-18(25)15-7-10-24(11-8-15)19(26)16-5-3-4-6-16/h9,12,14-16H,2-8,10-11,13H2,1H3
• InChIKey: GWNNWCPYTANSRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentanecarbonyl-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-cyclopentanecarbonyl-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-(cyclopentylcarbonyl)-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): 0.357704
• LogD (pH = 7.4): 0.822463
• Log P: 0.8831722
• Molar Refractivity: 101.7048 cm^3
• Polarizability: 38.058098 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.38
• LOG S: -2.98
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5