4-{[3-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-N,N-dimethylaniline

• ChemBase ID: 413257
• Molecular Formular: C20H31N5O
• Molecular Mass: 357.49304
• Monoisotopic Mass: 357.25286064
• SMILES: c1(n(nc(n1)CCOC)C1CCN(CC1)C)Cc1ccc(N(C)C)cc1
• Canonical SMILES: COCCc1nn(c(n1)Cc1ccc(cc1)N(C)C)C1CCN(CC1)C
• InChI: InChI=1S/C20H31N5O/c1-23(2)17-7-5-16(6-8-17)15-20-21-19(11-14-26-4)22-25(20)18-9-12-24(3)13-10-18/h5-8,18H,9-15H2,1-4H3
• InChIKey: OOHLESIPTRKCLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-N,N-dimethylaniline
• IUPAC Traditional name: 4-{[5-(2-methoxyethyl)-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl}-N,N-dimethylaniline
• Synonyms: (4-{[3-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}phenyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.68993497
• LogD (pH = 7.4): 1.1424553
• Log P: 2.3970544
• Molar Refractivity: 118.955 cm^3
• Polarizability: 40.332226 Å^3
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.13
• LOG S: -2.62
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 7