1-(1-benzyl-1H-pyrazole-4-carbonyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 508370
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCOC)CC2)cn(nc1)Cc1ccccc1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C22H27N5O2/c1-29-14-13-25-12-9-23-21(25)19-7-10-26(11-8-19)22(28)20-15-24-27(17-20)16-18-5-3-2-4-6-18/h2-6,9,12,15,17,19H,7-8,10-11,13-14,16H2,1H3
• InChIKey: RSCRYLVNMMSPJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzyl-1H-pyrazole-4-carbonyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-(1-benzylpyrazole-4-carbonyl)-4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine
• Synonyms: 1-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.202143
• LogD (pH = 7.4): 1.8450693
• Log P: 1.8745688
• Molar Refractivity: 123.5777 cm^3
• Polarizability: 42.35659 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.57
• LOG S: -2.56
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 7