N-(2-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-oxoethyl)methanesulfonamide

• ChemBase ID: 440199
• Molecular Formular: C16H25N3O3S
• Molecular Mass: 339.453
• Monoisotopic Mass: 339.16166268
• SMILES: S(=O)(=O)(NCC(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)CNS(=O)(=O)C
• InChI: InChI=1S/C16H25N3O3S/c1-12-6-7-14(9-13(12)2)18-15-5-4-8-19(11-15)16(20)10-17-23(3,21)22/h6-7,9,15,17-18H,4-5,8,10-11H2,1-3H3
• InChIKey: LUHYGMJOYLTEJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-oxoethyl)methanesulfonamide
• IUPAC Traditional name: N-(2-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-oxoethyl)methanesulfonamide
• Synonyms: N-(2-{3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}-2-oxoethyl)methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.968526
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4854509
• LogD (pH = 7.4): 0.5714582
• Log P: 0.5737257
• Molar Refractivity: 92.2402 cm^3
• Polarizability: 35.546013 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.3
• LOG S: -2.79
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4