(3-{2-[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase ID: 453631
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(C2CN(C(=O)c3cc4c(OCC4)cc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C22H30N4O2/c1-24(2)10-4-12-25-13-9-23-21(25)19-5-3-11-26(16-19)22(27)18-6-7-20-17(15-18)8-14-28-20/h6-7,9,13,15,19H,3-5,8,10-12,14,16H2,1-2H3
• InChIKey: UFYULJINAQOWOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{2-[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC Traditional name: (3-{2-[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-3-yl]imidazol-1-yl}propyl)dimethylamine
• Synonyms: (3-{2-[1-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1973364
• LogD (pH = 7.4): -0.38390887
• Log P: 1.8859402
• Molar Refractivity: 111.5215 cm^3
• Polarizability: 42.25048 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.53
• LOG S: -3.29
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6