3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine

• ChemBase ID: 702614
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: C(=O)(c1n(ccc1)C)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1cccn1C
• InChI: InChI=1S/C17H24N4O2/c1-19-8-4-6-15(19)17(22)21-9-3-5-14(13-21)16-18-7-10-20(16)11-12-23-2/h4,6-8,10,14H,3,5,9,11-13H2,1-2H3
• InChIKey: JWJXAXMPDLWUFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC Traditional name: 3-[1-(2-methoxyethyl)imidazol-2-yl]-1-(1-methylpyrrole-2-carbonyl)piperidine
• Synonyms: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.443102
• LogD (pH = 7.4): 1.0738837
• Log P: 1.1017045
• Molar Refractivity: 89.4407 cm^3
• Polarizability: 33.669796 Å^3
• Polar Surface Area: 52.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.74
• LOG S: -2.19
• Polar Surface Area: 52.29 Å^2
• Rotatable Bonds: 5