3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase ID: 687365
• Molecular Formular: C23H32N2O3
• Molecular Mass: 384.51178
• Monoisotopic Mass: 384.24129289
• SMILES: N1(C(=O)C2=CCCCC2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)C1=CCCCC1
• InChI: InChI=1S/C23H32N2O3/c1-17-15-20(28-2)11-12-21(17)24-22(26)13-10-18-7-6-14-25(16-18)23(27)19-8-4-3-5-9-19/h8,11-12,15,18H,3-7,9-10,13-14,16H2,1-2H3,(H,24,26)
• InChIKey: ADVOMWXPEIUSKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• Synonyms: 3-[1-(1-cyclohexen-1-ylcarbonyl)-3-piperidinyl]-N-(4-methoxy-2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9552374
• LogD (pH = 7.4): 3.9552402
• Log P: 3.9552402
• Molar Refractivity: 113.6001 cm^3
• Polarizability: 42.939 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.74
• LOG S: -5.98
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5