N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-3-amine

• ChemBase ID: 360175
• Molecular Formular: C12H23N5
• Molecular Mass: 237.34452
• Monoisotopic Mass: 237.19534576
• SMILES: c1(n(cnn1)C(C)C)CN(C1CNCCC1)C
• Canonical SMILES: CN(C1CCCNC1)Cc1nncn1C(C)C
• InChI: InChI=1S/C12H23N5/c1-10(2)17-9-14-15-12(17)8-16(3)11-5-4-6-13-7-11/h9-11,13H,4-8H2,1-3H3
• InChIKey: MSQNVJGDITVYTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylpiperidin-3-amine
• Synonyms: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpiperidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.239886
• LogD (pH = 7.4): -2.421439
• Log P: 0.007107518
• Molar Refractivity: 71.0984 cm^3
• Polarizability: 26.918478 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.5
• LOG S: -0.35
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 4