N-(3,5-dichlorophenyl)-3-(methanesulfonylmethyl)piperidine-1-carboxamide

• ChemBase ID: 793111
• Molecular Formular: C14H18Cl2N2O3S
• Molecular Mass: 365.27532
• Monoisotopic Mass: 364.04151881
• SMILES: C(=O)(N1CC(CS(=O)(=O)C)CCC1)Nc1cc(cc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(cc(c1)Cl)NC(=O)N1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C14H18Cl2N2O3S/c1-22(20,21)9-10-3-2-4-18(8-10)14(19)17-13-6-11(15)5-12(16)7-13/h5-7,10H,2-4,8-9H2,1H3,(H,17,19)
• InChIKey: LPLSWORKICMDBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dichlorophenyl)-3-(methanesulfonylmethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(3,5-dichlorophenyl)-3-(methanesulfonylmethyl)piperidine-1-carboxamide
• Synonyms: N-(3,5-dichlorophenyl)-3-[(methylsulfonyl)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.810362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7228637
• LogD (pH = 7.4): 1.7228621
• Log P: 1.7228638
• Molar Refractivity: 89.6329 cm^3
• Polarizability: 34.70823 Å^3
• Polar Surface Area: 66.48 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: 2.36
• LOG S: -3.88
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3