2-cyclohexyl-1-[3-(3-methoxybenzoyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 331524
• Molecular Formular: C21H29NO3
• Molecular Mass: 343.45986
• Monoisotopic Mass: 343.21474379
• SMILES: N1(C(=O)CC2CCCCC2)CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)C(=O)CC1CCCCC1
• InChI: InChI=1S/C21H29NO3/c1-25-19-11-5-9-17(14-19)21(24)18-10-6-12-22(15-18)20(23)13-16-7-3-2-4-8-16/h5,9,11,14,16,18H,2-4,6-8,10,12-13,15H2,1H3
• InChIKey: HQBVTLBZVKKCRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-1-[3-(3-methoxybenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-cyclohexyl-1-[3-(3-methoxybenzoyl)piperidin-1-yl]ethanone
• Synonyms: [1-(cyclohexylacetyl)-3-piperidinyl](3-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.249552
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5447526
• LogD (pH = 7.4): 3.5447533
• Log P: 3.5447533
• Molar Refractivity: 98.5448 cm^3
• Polarizability: 38.428825 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.19
• LOG S: -3.92
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4