4-(1-methyl-1H-imidazol-2-yl)-1-[(2R)-pyrrolidine-2-carbonyl]piperidine

• ChemBase ID: 645861
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)[C@@H]2NCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)[C@H]1CCCN1
• InChI: InChI=1S/C14H22N4O/c1-17-10-7-16-13(17)11-4-8-18(9-5-11)14(19)12-3-2-6-15-12/h7,10-12,15H,2-6,8-9H2,1H3/t12-/m1/s1
• InChIKey: LOJGUKATLGNDLY-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-imidazol-2-yl)-1-[(2R)-pyrrolidine-2-carbonyl]piperidine
• IUPAC Traditional name: 4-(1-methylimidazol-2-yl)-1-[(2R)-pyrrolidine-2-carbonyl]piperidine
• Synonyms: 4-(1-methyl-1H-imidazol-2-yl)-1-D-prolylpiperidine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -2.3496852
• Log P: 0.041241057
• Molar Refractivity: 73.7683 cm^3
• Polarizability: 28.598494 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8616214

供应商提供(Chembridge)

• Log P: -0.41
• LOG S: -2.07
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1