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

• ChemBase ID: 671003
• Molecular Formular: C28H35N3O3S
• Molecular Mass: 493.6608
• Monoisotopic Mass: 493.239913
• SMILES: c1(sc2c(c1)cccc2)CN(Cc1ccc(cc1)OCCN1CCN(C(=O)C2OCCC2)CC1)C
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C28H35N3O3S/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/h2-3,5,7-11,19,26H,4,6,12-18,20-21H2,1H3
• InChIKey: SVYFVBGQJPQBQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzothiophen-2-ylmethyl)(methyl)[(4-{2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine
• IUPAC Traditional name: (1-benzothiophen-2-ylmethyl)(methyl)[(4-{2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine
• Synonyms: (1-benzothien-2-ylmethyl)methyl(4-{2-[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]ethoxy}benzyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.929493
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.14525019
• LogD (pH = 7.4): 2.5507495
• Log P: 4.0261993
• Molar Refractivity: 140.8808 cm^3
• Polarizability: 56.045017 Å^3
• Polar Surface Area: 45.25 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: 4.92
• LOG S: -2.41
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 9