3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3-ethoxybenzoyl)piperidine

• ChemBase ID: 315733
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)c2cc(OCC)ccc2)CCC1
• Canonical SMILES: CCOc1cccc(c1)C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H27N3O2/c1-2-26-19-7-3-5-17(13-19)21(25)24-11-4-6-18(15-24)20-22-10-12-23(20)14-16-8-9-16/h3,5,7,10,12-13,16,18H,2,4,6,8-9,11,14-15H2,1H3
• InChIKey: YPLHRSBJLZLPEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3-ethoxybenzoyl)piperidine
• IUPAC Traditional name: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(3-ethoxybenzoyl)piperidine
• Synonyms: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3-ethoxybenzoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2381954
• LogD (pH = 7.4): 2.8760493
• Log P: 2.9048326
• Molar Refractivity: 102.018 cm^3
• Polarizability: 38.960968 Å^3
• Polar Surface Area: 47.36 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: 2.62
• LOG S: -4.01
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6