[(3-{[1-(ethanesulfonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-3-ylmethyl)amine

• ChemBase ID: 315111
• Molecular Formular: C20H28N2O3S2
• Molecular Mass: 408.57792
• Monoisotopic Mass: 408.15413477
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(CN(Cc3cscc3)C)ccc2)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCC(CC1)Oc1cccc(c1)CN(Cc1cscc1)C
• InChI: InChI=1S/C20H28N2O3S2/c1-3-27(23,24)22-10-7-19(8-11-22)25-20-6-4-5-17(13-20)14-21(2)15-18-9-12-26-16-18/h4-6,9,12-13,16,19H,3,7-8,10-11,14-15H2,1-2H3
• InChIKey: YUSYSBIWONFCRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-{[1-(ethanesulfonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-3-ylmethyl)amine
• IUPAC Traditional name: [(3-{[1-(ethanesulfonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-3-ylmethyl)amine
• Synonyms: (3-{[1-(ethylsulfonyl)-4-piperidinyl]oxy}benzyl)methyl(3-thienylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.055774998
• LogD (pH = 7.4): 1.7169887
• Log P: 2.5196228
• Molar Refractivity: 110.978 cm^3
• Polarizability: 43.77154 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.7
• LOG S: -3.3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6