N-methyl-N-(2-phenylethyl)-1-(thiophene-3-sulfonyl)piperidin-3-amine

• ChemBase ID: 351133
• Molecular Formular: C18H24N2O2S2
• Molecular Mass: 364.52536
• Monoisotopic Mass: 364.12792002
• SMILES: S(=O)(=O)(N1CC(N(CCc2ccccc2)C)CCC1)c1ccsc1
• Canonical SMILES: CN(C1CCCN(C1)S(=O)(=O)c1cscc1)CCc1ccccc1
• InChI: InChI=1S/C18H24N2O2S2/c1-19(12-9-16-6-3-2-4-7-16)17-8-5-11-20(14-17)24(21,22)18-10-13-23-15-18/h2-4,6-7,10,13,15,17H,5,8-9,11-12,14H2,1H3
• InChIKey: HDGWYWYFCXHQGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(2-phenylethyl)-1-(thiophene-3-sulfonyl)piperidin-3-amine
• IUPAC Traditional name: N-methyl-N-(2-phenylethyl)-1-(thiophene-3-sulfonyl)piperidin-3-amine
• Synonyms: N-methyl-N-(2-phenylethyl)-1-(3-thienylsulfonyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.67994857
• LogD (pH = 7.4): 2.4540203
• Log P: 3.304414
• Molar Refractivity: 99.713 cm^3
• Polarizability: 39.32215 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.07
• LOG S: -2.66
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5