(2E)-1-[5-(aminomethyl)-2H-spiro[1-benzofuran-3,4'-piperidine]-1'-yl]-3-phenylprop-2-en-1-one

• ChemBase ID: 4505
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: c1c(ccc2c1C1(CO2)CCN(CC1)C(=O)/C=C/c1ccccc1)CN
• Canonical SMILES: NCc1ccc2c(c1)C1(CCN(CC1)C(=O)/C=C/c1ccccc1)CO2
• InChI: InChI=1S/C22H24N2O2/c23-15-18-6-8-20-19(14-18)22(16-26-20)10-12-24(13-11-22)21(25)9-7-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16,23H2/b9-7+
• InChIKey: RQWYWHUKHYFIPB-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[5-(aminomethyl)-2H-spiro[1-benzofuran-3,4'-piperidine]-1'-yl]-3-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[5-(aminomethyl)-2H-spiro[1-benzofuran-3,4'-piperidine]-1'-yl]-3-phenylprop-2-en-1-one
• Synonyms: 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine

Database IDs

• PubChem SID: 160967937; 99443320
• PubChem CID: 25113124

CALCULATED PROPERTIES

JChem

• Polarizability: 40.132595 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43196556
• LogD (pH = 7.4): 0.52617645
• Log P: 2.5536351
• Molar Refractivity: 104.3862 cm^3

ALOGPS 2.1

• Solubility (Water): 1.38e-02 g/l
• Log P: 2.91
• LOG S: -4.4

DETAILS

DrugBank - DB06849

Drug information: experimental