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

• ChemBase ID: 342495
• Molecular Formular: C26H32N2O3
• Molecular Mass: 420.54388
• Monoisotopic Mass: 420.24129289
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N(C(=O)/C=C/c2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(/C=C/C(=O)N(C2CCCN(C2)C2Cc3c(C2)cccc3)C)ccc1OC
• InChI: InChI=1S/C26H32N2O3/c1-27(26(29)13-11-19-10-12-24(30-2)25(15-19)31-3)22-9-6-14-28(18-22)23-16-20-7-4-5-8-21(20)17-23/h4-5,7-8,10-13,15,22-23H,6,9,14,16-18H2,1-3H3/b13-11+
• InChIKey: KLOLXUPXDLHSIL-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.85360295
• LogD (pH = 7.4): 2.443611
• Log P: 4.058152
• Molar Refractivity: 125.1796 cm^3
• Polarizability: 48.01744 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.25
• LOG S: -4.7
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4