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

• ChemBase ID: 758416
• Molecular Formular: C22H32N2O
• Molecular Mass: 340.50228
• Monoisotopic Mass: 340.25146365
• SMILES: N1(CC2CC=CCC2)CCC(CCC(=O)Nc2cc(ccc2)C)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C22H32N2O/c1-18-6-5-9-21(16-18)23-22(25)11-10-19-12-14-24(15-13-19)17-20-7-3-2-4-8-20/h2-3,5-6,9,16,19-20H,4,7-8,10-15,17H2,1H3,(H,23,25)
• InChIKey: QRHWFSGFRBHOBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218846
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1063706
• LogD (pH = 7.4): 1.5835788
• Log P: 4.596535
• Molar Refractivity: 107.7262 cm^3
• Polarizability: 40.77396 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.86
• LOG S: -5.29
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6