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

• ChemBase ID: 371376
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)c2cc(OCC)ccc2)CCC1
• Canonical SMILES: CCOc1cccc(c1)C(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C22H29N3O2/c1-2-27-20-10-4-8-18(14-20)22(26)25-12-5-9-19(16-25)21-23-11-13-24(21)15-17-6-3-7-17/h4,8,10-11,13-14,17,19H,2-3,5-7,9,12,15-16H2,1H3
• InChIKey: XTISJDRCLCTVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.682764
• LogD (pH = 7.4): 3.320618
• Log P: 3.3494012
• Molar Refractivity: 106.619 cm^3
• Polarizability: 40.802135 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: 3.18
• LOG S: -4.59
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6