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

• ChemBase ID: 503363
• Molecular Formular: C23H32N2O4
• Molecular Mass: 400.51118
• Monoisotopic Mass: 400.23620751
• SMILES: N1(C(=O)C2=CCCC2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)C1=CCCC1
• InChI: InChI=1S/C23H32N2O4/c1-28-20-11-10-19(21(14-20)29-2)15-24-22(26)12-9-17-6-5-13-25(16-17)23(27)18-7-3-4-8-18/h7,10-11,14,17H,3-6,8-9,12-13,15-16H2,1-2H3,(H,24,26)
• InChIKey: GHGFCUOUZLDRMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• Synonyms: 3-[1-(1-cyclopenten-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): 2.5464814
• LogD (pH = 7.4): 2.5464835
• Log P: 2.5464835
• Molar Refractivity: 113.4753 cm^3
• Polarizability: 43.705627 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: 3.05
• LOG S: -4.82
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6