(1-benzothiophen-2-ylmethyl)[(4-{2-[4-(furan-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]methylamine

• ChemBase ID: 382753
• Molecular Formular: C28H31N3O3S
• Molecular Mass: 489.62904
• Monoisotopic Mass: 489.20861287
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccc(CN(Cc2sc3c(c2)cccc3)C)cc1)c1occc1
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C28H31N3O3S/c1-29(21-25-19-23-5-2-3-7-27(23)35-25)20-22-8-10-24(11-9-22)33-18-16-30-12-14-31(15-13-30)28(32)26-6-4-17-34-26/h2-11,17,19H,12-16,18,20-21H2,1H3
• InChIKey: VJIGPDUXPFSGHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzothiophen-2-ylmethyl)[(4-{2-[4-(furan-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]methylamine
• IUPAC Traditional name: (1-benzothiophen-2-ylmethyl)[(4-{2-[4-(furan-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]methylamine
• Synonyms: (1-benzothien-2-ylmethyl)(4-{2-[4-(2-furoyl)-1-piperazinyl]ethoxy}benzyl)methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.54606706
• LogD (pH = 7.4): 3.045268
• Log P: 4.4969883
• Molar Refractivity: 140.2025 cm^3
• Polarizability: 54.95992 Å^3
• Polar Surface Area: 49.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.77
• LOG S: -3.94
• Polar Surface Area: 49.16 Å^2
• Rotatable Bonds: 9