4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine

• ChemBase ID: 452316
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1nccn1C)C(=O)N1CCCC1
• InChI: InChI=1S/C22H30N4O3/c1-24-14-9-23-21(24)16-25-12-7-17(8-13-25)29-20-15-18(28-2)5-6-19(20)22(27)26-10-3-4-11-26/h5-6,9,14-15,17H,3-4,7-8,10-13,16H2,1-2H3
• InChIKey: OEBCOCIXPCJQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC Traditional name: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(1-methylimidazol-2-yl)methyl]piperidine
• Synonyms: 4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.07794534
• LogD (pH = 7.4): 1.1947067
• Log P: 1.2913449
• Molar Refractivity: 112.6394 cm^3
• Polarizability: 43.01462 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.18
• LOG S: -3.12
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 5