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

• ChemBase ID: 399362
• Molecular Formular: C28H31N3O2S2
• Molecular Mass: 505.69464
• Monoisotopic Mass: 505.18576925
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccc(CN(Cc2sc3c(c2)cccc3)C)cc1)c1sccc1
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C28H31N3O2S2/c1-29(21-25-19-23-5-2-3-6-26(23)35-25)20-22-8-10-24(11-9-22)33-17-16-30-12-14-31(15-13-30)28(32)27-7-4-18-34-27/h2-11,18-19H,12-17,20-21H2,1H3
• InChIKey: HSWPBJYYZORMMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: false
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4650418
• LogD (pH = 7.4): 3.903147
• Log P: 5.3496227
• Molar Refractivity: 144.7015 cm^3
• Polarizability: 56.757168 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 9

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.37
• LOG S: -4.39
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 9