1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-phenoxypropan-1-one

• ChemBase ID: 328687
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCOc2ccccc2)CC1)CC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CC1)CCOc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c25-20(10-15-26-19-4-2-1-3-5-19)23-12-8-18(9-13-23)21-22-11-14-24(21)16-17-6-7-17/h1-5,11,14,17-18H,6-10,12-13,15-16H2
• InChIKey: SSVLXNHAXBRGMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-phenoxypropan-1-one
• IUPAC Traditional name: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-3-phenoxypropan-1-one
• Synonyms: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3-phenoxypropanoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7691783
• LogD (pH = 7.4): 2.4190128
• Log P: 2.4495304
• Molar Refractivity: 100.9512 cm^3
• Polarizability: 39.180767 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.69
• LOG S: -4.08
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7