2-amino-1-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 498596
• Molecular Formular: C15H26N6O
• Molecular Mass: 306.40654
• Monoisotopic Mass: 306.21680948
• SMILES: n1(c(nnc1C1CCN(C(=O)CN)CC1)CN(C)C)C1CC1
• Canonical SMILES: NCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)CN(C)C
• InChI: InChI=1S/C15H26N6O/c1-19(2)10-13-17-18-15(21(13)12-3-4-12)11-5-7-20(8-6-11)14(22)9-16/h11-12H,3-10,16H2,1-2H3
• InChIKey: PEYONJDHJOUYEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-amino-1-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• Synonyms: ({5-[1-(aminoacetyl)piperidin-4-yl]-4-cyclopropyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.0069375
• LogD (pH = 7.4): -2.3434675
• Log P: -1.489417
• Molar Refractivity: 87.0045 cm^3
• Polarizability: 32.9364 Å^3
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.13
• LOG S: -1.78
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 5