3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-(2,4-dimethoxyphenyl)propanamide

• ChemBase ID: 786632
• Molecular Formular: C24H34N2O4
• Molecular Mass: 414.53776
• Monoisotopic Mass: 414.25185758
• SMILES: N1(C(=O)CC2=CCCCC2)CCC(CC1)CCC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C24H34N2O4/c1-29-20-9-10-21(22(17-20)30-2)25-23(27)11-8-18-12-14-26(15-13-18)24(28)16-19-6-4-3-5-7-19/h6,9-10,17-18H,3-5,7-8,11-16H2,1-2H3,(H,25,27)
• InChIKey: HMABHGZGJCHVHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-(2,4-dimethoxyphenyl)propanamide
• IUPAC Traditional name: 3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-(2,4-dimethoxyphenyl)propanamide
• Synonyms: 3-[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]-N-(2,4-dimethoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1388276
• LogD (pH = 7.4): 3.1388266
• Log P: 3.1388283
• Molar Refractivity: 119.6483 cm^3
• Polarizability: 45.537785 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: 2.84
• LOG S: -5.23
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6