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

• ChemBase ID: 749361
• Molecular Formular: C25H32N2O3
• Molecular Mass: 408.53318
• Monoisotopic Mass: 408.24129289
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CC1)CCC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H32N2O3/c1-29-22-8-9-23(24(17-22)30-2)26-25(28)10-7-18-11-13-27(14-12-18)21-15-19-5-3-4-6-20(19)16-21/h3-6,8-9,17-18,21H,7,10-16H2,1-2H3,(H,26,28)
• InChIKey: PLWBFGZZEMYJQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(2,4-dimethoxyphenyl)propanamide
• IUPAC Traditional name: 3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(2,4-dimethoxyphenyl)propanamide
• Synonyms: 3-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-N-(2,4-dimethoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.810032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66991615
• LogD (pH = 7.4): 1.5937974
• Log P: 4.1281996
• Molar Refractivity: 121.0972 cm^3
• Polarizability: 46.328293 Å^3
• Polar Surface Area: 50.8 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: 3.6
• LOG S: -5.22
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5