N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethenylbenzoyl)piperidin-3-amine

• ChemBase ID: 490122
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: N1(C(=O)c2ccc(C=C)cc2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H24N2O3/c1-2-16-5-7-17(8-6-16)22(25)24-11-3-4-19(15-24)23-18-9-10-20-21(14-18)27-13-12-26-20/h2,5-10,14,19,23H,1,3-4,11-13,15H2
• InChIKey: LAFHAXSCASVANO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethenylbenzoyl)piperidin-3-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethenylbenzoyl)piperidin-3-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-vinylbenzoyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0879102
• LogD (pH = 7.4): 3.2584612
• Log P: 3.2611363
• Molar Refractivity: 107.0675 cm^3
• Polarizability: 40.19313 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.78
• LOG S: -5.14
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4