dimethyl(2-{2-[1-(pyridine-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase ID: 323314
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(C2CN(C(=O)c3ccncc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ccncc1)C
• InChI: InChI=1S/C18H25N5O/c1-21(2)12-13-22-11-9-20-17(22)16-4-3-10-23(14-16)18(24)15-5-7-19-8-6-15/h5-9,11,16H,3-4,10,12-14H2,1-2H3
• InChIKey: PZADVVVKOACPHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(2-{2-[1-(pyridine-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC Traditional name: dimethyl(2-{2-[1-(pyridine-4-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)amine
• Synonyms: 2-[2-(1-isonicotinoylpiperidin-3-yl)-1H-imidazol-1-yl]-N,N-dimethylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.761555
• LogD (pH = 7.4): -0.8032545
• Log P: 0.7260907
• Molar Refractivity: 94.7264 cm^3
• Polarizability: 35.960888 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.48
• LOG S: -2.49
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5