(2-{2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase ID: 862942
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCN(C)C)CC2)c(oc(c1)C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1cc(oc1C)C)C
• InChI: InChI=1S/C19H28N4O2/c1-14-13-17(15(2)25-14)19(24)23-8-5-16(6-9-23)18-20-7-10-22(18)12-11-21(3)4/h7,10,13,16H,5-6,8-9,11-12H2,1-4H3
• InChIKey: VVUSVOVKCNKZCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC Traditional name: (2-{2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]imidazol-1-yl}ethyl)dimethylamine
• Synonyms: (2-{2-[1-(2,5-dimethyl-3-furoyl)-4-piperidinyl]-1H-imidazol-1-yl}ethyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.168912
• LogD (pH = 7.4): -0.20397776
• Log P: 1.3272239
• Molar Refractivity: 99.8501 cm^3
• Polarizability: 37.266014 Å^3
• Polar Surface Area: 54.51 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: 1.45
• LOG S: -2.95
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 5