N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]thiophene-2-carboxamide

• ChemBase ID: 643821
• Molecular Formular: C27H33N3O2S
• Molecular Mass: 463.63482
• Monoisotopic Mass: 463.22934831
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(OCCCNC(=O)c3sccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccs1)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C27H33N3O2S/c1-21-7-3-10-25(22(21)2)30-15-13-29(14-16-30)20-23-8-4-9-24(19-23)32-17-6-12-28-27(31)26-11-5-18-33-26/h3-5,7-11,18-19H,6,12-17,20H2,1-2H3,(H,28,31)
• InChIKey: VIBDHEZXFCIWED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]thiophene-2-carboxamide
• Synonyms: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.15941
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1572244
• LogD (pH = 7.4): 4.871824
• Log P: 5.370932
• Molar Refractivity: 137.5143 cm^3
• Polarizability: 51.890087 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.2
• LOG S: -6.54
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9