N-[3-({[(2-chloro-6-fluorophenyl)methyl]amino}methyl)-5-(piperidine-1-carbonyl)phenyl]methanesulfonamide

• ChemBase ID: 560839
• Molecular Formular: C21H25ClFN3O3S
• Molecular Mass: 453.9579032
• Monoisotopic Mass: 453.12891858
• SMILES: S(=O)(=O)(Nc1cc(C(=O)N2CCCCC2)cc(c1)CNCc1c(Cl)cccc1F)C
• Canonical SMILES: O=C(c1cc(CNCc2c(F)cccc2Cl)cc(c1)NS(=O)(=O)C)N1CCCCC1
• InChI: InChI=1S/C21H25ClFN3O3S/c1-30(28,29)25-17-11-15(13-24-14-18-19(22)6-5-7-20(18)23)10-16(12-17)21(27)26-8-3-2-4-9-26/h5-7,10-12,24-25H,2-4,8-9,13-14H2,1H3
• InChIKey: PSXSVXPVVRDANY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[(2-chloro-6-fluorophenyl)methyl]amino}methyl)-5-(piperidine-1-carbonyl)phenyl]methanesulfonamide
• IUPAC Traditional name: N-[3-({[(2-chloro-6-fluorophenyl)methyl]amino}methyl)-5-(piperidine-1-carbonyl)phenyl]methanesulfonamide
• Synonyms: N-[3-{[(2-chloro-6-fluorobenzyl)amino]methyl}-5-(1-piperidinylcarbonyl)phenyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.9905615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0803841
• LogD (pH = 7.4): 2.3854659
• Log P: 2.524312
• Molar Refractivity: 116.6368 cm^3
• Polarizability: 45.18235 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.34
• LOG S: -4.36
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6