1-(3-methoxybenzoyl)-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 771287
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C19H25N3O2/c1-14(2)22-11-9-20-18(22)16-7-5-10-21(13-16)19(23)15-6-4-8-17(12-15)24-3/h4,6,8-9,11-12,14,16H,5,7,10,13H2,1-3H3
• InChIKey: PWKWVLGIIYYQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxybenzoyl)-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 3-(1-isopropylimidazol-2-yl)-1-(3-methoxybenzoyl)piperidine
• Synonyms: 3-(1-isopropyl-1H-imidazol-2-yl)-1-(3-methoxybenzoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8857505
• LogD (pH = 7.4): 2.5134199
• Log P: 2.5408304
• Molar Refractivity: 94.4948 cm^3
• Polarizability: 36.006557 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.07
• LOG S: -3.35
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4