N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(thiophene-3-sulfonyl)piperidin-3-amine

• ChemBase ID: 698001
• Molecular Formular: C20H28N2O4S2
• Molecular Mass: 424.57732
• Monoisotopic Mass: 424.14904939
• SMILES: S(=O)(=O)(N1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)c1ccsc1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)S(=O)(=O)c2cscc2)C)ccc1OC
• InChI: InChI=1S/C20H28N2O4S2/c1-21(11-8-16-6-7-19(25-2)20(13-16)26-3)17-5-4-10-22(14-17)28(23,24)18-9-12-27-15-18/h6-7,9,12-13,15,17H,4-5,8,10-11,14H2,1-3H3
• InChIKey: ILBGAPMGDANVKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(thiophene-3-sulfonyl)piperidin-3-amine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(thiophene-3-sulfonyl)piperidin-3-amine
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(3-thienylsulfonyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.42477673
• LogD (pH = 7.4): 2.197015
• Log P: 2.9890716
• Molar Refractivity: 112.6394 cm^3
• Polarizability: 44.38394 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.73
• LOG S: -2.34
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5