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

• ChemBase ID: 320156
• Molecular Formular: C22H30N2O4
• Molecular Mass: 386.4846
• Monoisotopic Mass: 386.22055745
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1c(cc(cc1)OC)OC)C1=CCCC1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)C(=O)C1=CCCC1
• InChI: InChI=1S/C22H30N2O4/c1-27-18-8-9-19(20(15-18)28-2)23-21(25)10-7-16-11-13-24(14-12-16)22(26)17-5-3-4-6-17/h5,8-9,15-16H,3-4,6-7,10-14H2,1-2H3,(H,23,25)
• InChIKey: JRZQUCFDHWCSSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7616236
• LogD (pH = 7.4): 2.7616236
• Log P: 2.7616253
• Molar Refractivity: 110.4981 cm^3
• Polarizability: 41.858818 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -5.09
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5