1-[(1R,2R)-2-phenylcyclopropanecarbonyl]-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 464952
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1CCC(c2n(ccn2)C(C)C)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C21H27N3O/c1-15(2)24-13-10-22-20(24)17-8-11-23(12-9-17)21(25)19-14-18(19)16-6-4-3-5-7-16/h3-7,10,13,15,17-19H,8-9,11-12,14H2,1-2H3/t18-,19+/m0/s1
• InChIKey: IHOUGPHNUKKQHV-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2R)-2-phenylcyclopropanecarbonyl]-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 4-(1-isopropylimidazol-2-yl)-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidine
• Synonyms: 4-(1-isopropyl-1H-imidazol-2-yl)-1-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• Polarizability: 38.507244 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2201068
• LogD (pH = 7.4): 2.8599737
• Log P: 2.889039
• Molar Refractivity: 99.5579 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 0
• Log P: 2.62
• LOG S: -3.9