N-{[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide

• ChemBase ID: 543281
• Molecular Formular: C22H26N2O2S2
• Molecular Mass: 414.58404
• Monoisotopic Mass: 414.14357008
• SMILES: S(=O)(=O)(NCC1CN(Cc2sc3c(c2)cccc3)CCC1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(Cc1ccccc1)NCC1CCCN(C1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C22H26N2O2S2/c25-28(26,17-18-7-2-1-3-8-18)23-14-19-9-6-12-24(15-19)16-21-13-20-10-4-5-11-22(20)27-21/h1-5,7-8,10-11,13,19,23H,6,9,12,14-17H2
• InChIKey: LYIOHHDANUQNQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC Traditional name: N-{[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• Synonyms: N-{[1-(1-benzothien-2-ylmethyl)-3-piperidinyl]methyl}-1-phenylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.623836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9043585
• LogD (pH = 7.4): 2.6438487
• Log P: 3.82699
• Molar Refractivity: 115.6071 cm^3
• Polarizability: 46.930553 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.28
• LOG S: -4.92
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6