(2E)-1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 585259
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: N1(C(=O)/C=C/c2cc(c(cc2)OC)OC)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: COc1ccc(cc1OC)/C=C/C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H28N2O5/c1-28-20-8-5-17(14-22(20)29-2)6-10-24(27)26-11-3-4-19(16-26)25-18-7-9-21-23(15-18)31-13-12-30-21/h5-10,14-15,19,25H,3-4,11-13,16H2,1-2H3/b10-6+
• InChIKey: WYLXNGHFANJOBS-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5368798
• LogD (pH = 7.4): 2.7115943
• Log P: 2.7143493
• Molar Refractivity: 120.0533 cm^3
• Polarizability: 45.456375 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.73
• LOG S: -5.33
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 4