1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-methylpropan-2-amine

• ChemBase ID: 529023
• Molecular Formular: C16H32N6
• Molecular Mass: 308.46548
• Monoisotopic Mass: 308.26884505
• SMILES: n1(c(nnc1C1CCN(CC(N)(C)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CC(N)(C)C)CN(C)C
• InChI: InChI=1S/C16H32N6/c1-6-22-14(11-20(4)5)18-19-15(22)13-7-9-21(10-8-13)12-16(2,3)17/h13H,6-12,17H2,1-5H3
• InChIKey: ZRTHTFINFWVFCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-methylpropan-2-amine
• IUPAC Traditional name: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-methylpropan-2-amine
• Synonyms: ({5-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.5655813
• LogD (pH = 7.4): -2.5863974
• Log P: -7.70188E-4
• Molar Refractivity: 93.9178 cm^3
• Polarizability: 35.736332 Å^3
• Polar Surface Area: 63.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.77
• LOG S: -1.1
• Polar Surface Area: 63.21 Å^2
• Rotatable Bonds: 6