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

• ChemBase ID: 490660
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1c(cc(cc1)OC)OC)c1[nH]ccc1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C21H27N3O4/c1-27-16-6-7-17(19(14-16)28-2)23-20(25)8-5-15-9-12-24(13-10-15)21(26)18-4-3-11-22-18/h3-4,6-7,11,14-15,22H,5,8-10,12-13H2,1-2H3,(H,23,25)
• InChIKey: NAEYCWHJCHDFDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethoxyphenyl)-3-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(2,4-dimethoxyphenyl)-3-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(2,4-dimethoxyphenyl)-3-[1-(1H-pyrrol-2-ylcarbonyl)piperidin-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.763346
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0963635
• LogD (pH = 7.4): 2.0963619
• Log P: 2.0963635
• Molar Refractivity: 108.3278 cm^3
• Polarizability: 40.723446 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.21
• LOG S: -3.5
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 7