4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(1H-pyrrole-3-carbonyl)piperidine

• ChemBase ID: 753923
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2c[nH]cc2)CC1)CC1CC1
• Canonical SMILES: O=C(c1c[nH]cc1)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C17H22N4O/c22-17(15-3-6-18-11-15)20-8-4-14(5-9-20)16-19-7-10-21(16)12-13-1-2-13/h3,6-7,10-11,13-14,18H,1-2,4-5,8-9,12H2
• InChIKey: CVISTIHEBDCBEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(1H-pyrrole-3-carbonyl)piperidine
• IUPAC Traditional name: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(1H-pyrrole-3-carbonyl)piperidine
• Synonyms: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(1H-pyrrol-3-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708229
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.94932044
• LogD (pH = 7.4): 1.5991551
• Log P: 1.6296725
• Molar Refractivity: 85.719 cm^3
• Polarizability: 32.318386 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.01
• LOG S: -2.69
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4