(3-{2-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase ID: 342338
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)C2Oc3c(C2)cccc3)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)C1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C22H30N4O2/c1-24(2)11-5-12-25-15-10-23-21(25)17-8-13-26(14-9-17)22(27)20-16-18-6-3-4-7-19(18)28-20/h3-4,6-7,10,15,17,20H,5,8-9,11-14,16H2,1-2H3
• InChIKey: RJSHAGVSLYLPJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{2-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC Traditional name: (3-{2-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]imidazol-1-yl}propyl)dimethylamine
• Synonyms: (3-{2-[1-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.694408
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.334591
• LogD (pH = 7.4): -0.5091998
• Log P: 1.7623894
• Molar Refractivity: 110.2492 cm^3
• Polarizability: 42.545868 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: 1.64
• LOG S: -3.39
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6