[(4-{2-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine

• ChemBase ID: 393819
• Molecular Formular: C28H32N2O4S
• Molecular Mass: 492.62968
• Monoisotopic Mass: 492.20827851
• SMILES: C(=O)(N1C(CCOc2ccc(CN(Cc3sccc3)C)cc2)CCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1cccs1)Cc1ccc(cc1)OCCC1CCCCN1C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H32N2O4S/c1-29(19-25-6-4-16-35-25)18-21-7-10-24(11-8-21)32-15-13-23-5-2-3-14-30(23)28(31)22-9-12-26-27(17-22)34-20-33-26/h4,6-12,16-17,23H,2-3,5,13-15,18-20H2,1H3
• InChIKey: KMHRNUXWVGAOHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-{2-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine
• IUPAC Traditional name: [(4-{2-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine
• Synonyms: (4-{2-[1-(1,3-benzodioxol-5-ylcarbonyl)-2-piperidinyl]ethoxy}benzyl)methyl(2-thienylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2462702
• LogD (pH = 7.4): 4.004007
• Log P: 5.0873656
• Molar Refractivity: 137.9717 cm^3
• Polarizability: 53.348797 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.85
• LOG S: -4.53
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 9