N-[3-({3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}sulfonyl)phenyl]acetamide

• ChemBase ID: 348090
• Molecular Formular: C21H27N3O3S
• Molecular Mass: 401.52238
• Monoisotopic Mass: 401.17731274
• SMILES: S(=O)(=O)(N1CC(Nc2cc(c(cc2)C)C)CCC1)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)S(=O)(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H27N3O3S/c1-15-9-10-19(12-16(15)2)23-20-7-5-11-24(14-20)28(26,27)21-8-4-6-18(13-21)22-17(3)25/h4,6,8-10,12-13,20,23H,5,7,11,14H2,1-3H3,(H,22,25)
• InChIKey: SAIBFFVETUBDLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}sulfonyl)phenyl]acetamide
• IUPAC Traditional name: N-(3-{3-[(3,4-dimethylphenyl)amino]piperidin-1-ylsulfonyl}phenyl)acetamide
• Synonyms: N-[3-({3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}sulfonyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.782676
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9308527
• LogD (pH = 7.4): 3.0298247
• Log P: 3.0312455
• Molar Refractivity: 114.4487 cm^3
• Polarizability: 43.224567 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: 4
• H Donor: 2
• Log P: 3.99
• LOG S: -5.47
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4