butyl 3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carboxylate

• ChemBase ID: 524016
• Molecular Formular: C18H28N6O2
• Molecular Mass: 360.45392
• Monoisotopic Mass: 360.22737417
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(=O)OCCCC)CCC1)C
• Canonical SMILES: CCCCOC(=O)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C18H28N6O2/c1-4-5-11-26-18(25)24-9-6-7-15(12-24)17-21-20-16(22(17)3)13-23-10-8-19-14(23)2/h8,10,15H,4-7,9,11-13H2,1-3H3
• InChIKey: VFRHXNSDYVDRLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.07450735
• LogD (pH = 7.4): 0.8572901
• Log P: 1.0795931
• Molar Refractivity: 100.1389 cm^3
• Polarizability: 37.583656 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.18
• LOG S: -2.84
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 7