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

• ChemBase ID: 839298
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: C(=O)(c1c[nH]cc1)N1CCC(CC1)CCC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C21H27N3O4/c1-27-17-4-5-18(19(13-17)28-2)23-20(25)6-3-15-8-11-24(12-9-15)21(26)16-7-10-22-14-16/h4-5,7,10,13-15,22H,3,6,8-9,11-12H2,1-2H3,(H,23,25)
• InChIKey: PZMOFJBUAMINKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.803938
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1763625
• LogD (pH = 7.4): 2.1763608
• Log P: 2.1763625
• Molar Refractivity: 108.4503 cm^3
• Polarizability: 40.722893 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: 0.58
• LOG S: -2.51
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 7