3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}-N-(3,5-dimethoxyphenyl)propanamide

• ChemBase ID: 593860
• Molecular Formular: C24H34N2O4
• Molecular Mass: 414.53776
• Monoisotopic Mass: 414.25185758
• SMILES: N1(C(=O)CC2=CCCCC2)CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)C(=O)CC2=CCCCC2)cc(c1)OC
• InChI: InChI=1S/C24H34N2O4/c1-29-21-14-20(15-22(16-21)30-2)25-23(27)11-10-19-9-6-12-26(17-19)24(28)13-18-7-4-3-5-8-18/h7,14-16,19H,3-6,8-13,17H2,1-2H3,(H,25,27)
• InChIKey: OUSVNPABKACART-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}-N-(3,5-dimethoxyphenyl)propanamide
• IUPAC Traditional name: 3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}-N-(3,5-dimethoxyphenyl)propanamide
• Synonyms: 3-[1-(1-cyclohexen-1-ylacetyl)-3-piperidinyl]-N-(3,5-dimethoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436076
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.216781
• LogD (pH = 7.4): 3.2167816
• Log P: 3.2167819
• Molar Refractivity: 119.5713 cm^3
• Polarizability: 45.537216 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: 3.43
• LOG S: -5.67
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6