(2E)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(4-methoxyphenyl)prop-2-enamide

• ChemBase ID: 317978
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NC(=O)/C=C/c2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H28N2O2/c1-28-23-11-8-18(9-12-23)10-13-24(27)25-21-7-4-14-26(17-21)22-15-19-5-2-3-6-20(19)16-22/h2-3,5-6,8-13,21-22H,4,7,14-17H2,1H3,(H,25,27)/b13-10+
• InChIKey: WDZHMFBFHZMYJK-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(4-methoxyphenyl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(4-methoxyphenyl)prop-2-enamide
• Synonyms: (2E)-N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-3-(4-methoxyphenyl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.72128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.885756
• LogD (pH = 7.4): 2.5500984
• Log P: 3.9921474
• Molar Refractivity: 113.8197 cm^3
• Polarizability: 43.66895 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.42
• LOG S: -5.21
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4