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

• ChemBase ID: 422892
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1cccn1C1CC1
• InChI: InChI=1S/C19H26N4O2/c1-25-13-12-21-11-8-20-18(21)15-4-2-9-22(14-15)19(24)17-5-3-10-23(17)16-6-7-16/h3,5,8,10-11,15-16H,2,4,6-7,9,12-14H2,1H3
• InChIKey: BLAQPCVATLMJHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9086665
• LogD (pH = 7.4): 1.5394483
• Log P: 1.567269
• Molar Refractivity: 96.6519 cm^3
• Polarizability: 36.62163 Å^3
• Polar Surface Area: 52.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.48
• LOG S: -2.6
• Polar Surface Area: 52.29 Å^2
• Rotatable Bonds: 6