3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide

• ChemBase ID: 713355
• Molecular Formular: C24H34N2O4
• Molecular Mass: 414.53776
• Monoisotopic Mass: 414.25185758
• SMILES: N1(C(=O)C2=CCCCC2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)C1=CCCCC1
• InChI: InChI=1S/C24H34N2O4/c1-29-21-12-11-20(22(15-21)30-2)16-25-23(27)13-10-18-7-6-14-26(17-18)24(28)19-8-4-3-5-9-19/h8,11-12,15,18H,3-7,9-10,13-14,16-17H2,1-2H3,(H,25,27)
• InChIKey: PMZAAIYGDOJVLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.326096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9910495
• LogD (pH = 7.4): 2.9910522
• Log P: 2.9910524
• Molar Refractivity: 118.0763 cm^3
• Polarizability: 45.54541 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.61
• LOG S: -5.25
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6