3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide

• ChemBase ID: 705777
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: N1(CC2CC=CCC2)CCC(CCC(=O)Nc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C22H32N2O2/c1-26-21-9-5-8-20(16-21)23-22(25)11-10-18-12-14-24(15-13-18)17-19-6-3-2-4-7-19/h2-3,5,8-9,16,18-19H,4,6-7,10-15,17H2,1H3,(H,23,25)
• InChIKey: FANADUFISBSCCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• Synonyms: 3-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-N-(3-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43527803
• LogD (pH = 7.4): 0.91248834
• Log P: 3.9254425
• Molar Refractivity: 109.1482 cm^3
• Polarizability: 41.50484 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.44
• LOG S: -4.64
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6