1-(3-chlorobenzenesulfonyl)-N-(3,4-difluorophenyl)piperidin-3-amine

• ChemBase ID: 363543
• Molecular Formular: C17H17ClF2N2O2S
• Molecular Mass: 386.8438864
• Monoisotopic Mass: 386.06673291
• SMILES: S(=O)(=O)(N1CC(Nc2cc(c(cc2)F)F)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)S(=O)(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H17ClF2N2O2S/c18-12-3-1-5-15(9-12)25(23,24)22-8-2-4-14(11-22)21-13-6-7-16(19)17(20)10-13/h1,3,5-7,9-10,14,21H,2,4,8,11H2
• InChIKey: GKVLQLWDXVZWJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorobenzenesulfonyl)-N-(3,4-difluorophenyl)piperidin-3-amine
• IUPAC Traditional name: 1-(3-chlorobenzenesulfonyl)-N-(3,4-difluorophenyl)piperidin-3-amine
• Synonyms: 1-[(3-chlorophenyl)sulfonyl]-N-(3,4-difluorophenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6481004
• LogD (pH = 7.4): 3.6560388
• Log P: 3.6561408
• Molar Refractivity: 94.7409 cm^3
• Polarizability: 36.147633 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.9
• LOG S: -5.38
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3