methyl 3-{[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}benzoate

• ChemBase ID: 640259
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1cc(C(=O)OC)ccc1)CC
• Canonical SMILES: COC(=O)c1cccc(c1)Cn1nc(n(c1=O)CC)CC1CCNCC1
• InChI: InChI=1S/C19H26N4O3/c1-3-22-17(12-14-7-9-20-10-8-14)21-23(19(22)25)13-15-5-4-6-16(11-15)18(24)26-2/h4-6,11,14,20H,3,7-10,12-13H2,1-2H3
• InChIKey: VFNTVZAUMPPXJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}benzoate
• IUPAC Traditional name: methyl 3-{[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]methyl}benzoate
• Synonyms: methyl 3-{[4-ethyl-5-oxo-3-(4-piperidinylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.96713203
• LogD (pH = 7.4): -0.5101397
• Log P: 2.2644312
• Molar Refractivity: 99.3522 cm^3
• Polarizability: 38.154873 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.74
• LOG S: -2.44
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 7