3-methoxy-1-(3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one

• ChemBase ID: 479643
• Molecular Formular: C17H26N6O2
• Molecular Mass: 346.42734
• Monoisotopic Mass: 346.2117241
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(=O)CCOC)CCC1)C
• Canonical SMILES: COCCC(=O)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C17H26N6O2/c1-13-18-7-9-22(13)12-15-19-20-17(21(15)2)14-5-4-8-23(11-14)16(24)6-10-25-3/h7,9,14H,4-6,8,10-12H2,1-3H3
• InChIKey: CNROSQVSDNIWAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-(3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-methoxy-1-(3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one
• Synonyms: 1-(3-methoxypropanoyl)-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8057917
• LogD (pH = 7.4): -1.0230088
• Log P: -0.8007059
• Molar Refractivity: 95.7945 cm^3
• Polarizability: 35.7502 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.51
• LOG S: -2.6
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 6