2-amino-2-methyl-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 605095
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: c1(C2CN(C(=O)C(N)(C)C)CCC2)n(ccn1)C
• Canonical SMILES: O=C(C(N)(C)C)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C13H22N4O/c1-13(2,14)12(18)17-7-4-5-10(9-17)11-15-6-8-16(11)3/h6,8,10H,4-5,7,9,14H2,1-3H3
• InChIKey: PGWILBMXYHNURL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-methyl-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 2-amino-2-methyl-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: 2-methyl-1-[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-1-oxo-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3145826
• LogD (pH = 7.4): -1.1355282
• Log P: 0.1483445
• Molar Refractivity: 70.7606 cm^3
• Polarizability: 27.484018 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.13
• LOG S: -2.23
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 2