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

• ChemBase ID: 724938
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)C2CCC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)C1CCC1
• InChI: InChI=1S/C17H24N6O/c1-21-15(11-22-9-7-18-12-22)19-20-16(21)14-6-3-8-23(10-14)17(24)13-4-2-5-13/h7,9,12-14H,2-6,8,10-11H2,1H3
• InChIKey: BZAKGFHUQBEQAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonyl-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-cyclobutanecarbonyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-(cyclobutylcarbonyl)-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): -0.2877684
• LogD (pH = 7.4): 0.17699364
• Log P: 0.23770306
• Molar Refractivity: 92.2012 cm^3
• Polarizability: 34.38585 Å^3
• Polar Surface Area: 68.84 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: 0.34
• LOG S: -3.19
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4