N-({1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase ID: 458852
• Molecular Formular: C20H26N2O3S2
• Molecular Mass: 406.56204
• Monoisotopic Mass: 406.1384847
• SMILES: S(=O)(=O)(NCC1CN(Cc2cc(sc2)C(=O)C)CCC1)Cc1ccccc1
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C20H26N2O3S2/c1-16(23)20-10-19(14-26-20)13-22-9-5-8-18(12-22)11-21-27(24,25)15-17-6-3-2-4-7-17/h2-4,6-7,10,14,18,21H,5,8-9,11-13,15H2,1H3
• InChIKey: WDJNXYOGHWZYIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC Traditional name: N-({1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• Synonyms: N-({1-[(5-acetyl-3-thienyl)methyl]-3-piperidinyl}methyl)-1-phenylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.613794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98766875
• LogD (pH = 7.4): 2.1950274
• Log P: 2.2890544
• Molar Refractivity: 109.7756 cm^3
• Polarizability: 43.168533 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.46
• LOG S: -3.77
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7