1-(4-{4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-2-propylpentan-1-one

• ChemBase ID: 369810
• Molecular Formular: C18H33N5O
• Molecular Mass: 335.48752
• Monoisotopic Mass: 335.2685107
• SMILES: n1n(cc(n1)CN(C)C)C1CCN(C(=O)C(CCC)CCC)CC1
• Canonical SMILES: CCCC(C(=O)N1CCC(CC1)n1nnc(c1)CN(C)C)CCC
• InChI: InChI=1S/C18H33N5O/c1-5-7-15(8-6-2)18(24)22-11-9-17(10-12-22)23-14-16(19-20-23)13-21(3)4/h14-15,17H,5-13H2,1-4H3
• InChIKey: VHELQLGRTYKHMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-2-propylpentan-1-one
• IUPAC Traditional name: 1-(4-{4-[(dimethylamino)methyl]-1,2,3-triazol-1-yl}piperidin-1-yl)-2-propylpentan-1-one
• Synonyms: N,N-dimethyl-1-{1-[1-(2-propylpentanoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9309032
• LogD (pH = 7.4): 2.2056673
• Log P: 2.318596
• Molar Refractivity: 108.6666 cm^3
• Polarizability: 37.72629 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.92
• LOG S: -2.43
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 8