4-({4-methyl-5-[1-(pyrazin-2-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

• ChemBase ID: 472664
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(c2nccnc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1cnccn1)CN1CCOCC1
• InChI: InChI=1S/C17H25N7O/c1-22-16(13-23-7-9-25-10-8-23)20-21-17(22)14-3-2-6-24(12-14)15-11-18-4-5-19-15/h4-5,11,14H,2-3,6-10,12-13H2,1H3
• InChIKey: SKCIWOQSGLIZAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-methyl-5-[1-(pyrazin-2-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC Traditional name: 4-({4-methyl-5-[1-(pyrazin-2-yl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• Synonyms: 4-{[4-methyl-5-(1-pyrazin-2-ylpiperidin-3-yl)-4H-1,2,4-triazol-3-yl]methyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.34483793
• LogD (pH = 7.4): -0.27113125
• Log P: -0.27010614
• Molar Refractivity: 97.5811 cm^3
• Polarizability: 36.086285 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.15
• LOG S: -2.13
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 4