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

• ChemBase ID: 715947
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2cc3c(noc3cc2)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)Cc2ccc3c(c2)c(C)no3)nn(c1=O)C
• InChI: InChI=1S/C20H27N5O2/c1-4-25-19(21-23(3)20(25)26)12-15-7-9-24(10-8-15)13-16-5-6-18-17(11-16)14(2)22-27-18/h5-6,11,15H,4,7-10,12-13H2,1-3H3
• InChIKey: DTCADSUISQZCSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1-methyl-3-({1-[(3-methyl-1,2-benzoxazol-5-yl)methyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-2-methyl-5-({1-[(3-methyl-1,2-benzoxazol-5-yl)methyl]piperidin-4-yl}methyl)-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-2-methyl-5-({1-[(3-methyl-1,2-benzisoxazol-5-yl)methyl]piperidin-4-yl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8066361
• LogD (pH = 7.4): 0.920927
• Log P: 2.1587956
• Molar Refractivity: 104.9828 cm^3
• Polarizability: 40.827698 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.34
• LOG S: -3.89
• Polar Surface Area: 69.09 Å^2
• Rotatable Bonds: 5