4-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 332121
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)N)cc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H23N3O3S/c1-12-4-2-3-9-19(12)14-10-18(11-14)16(20)13-5-7-15(8-6-13)23(17,21)22/h5-8,12,14H,2-4,9-11H2,1H3,(H2,17,21,22)
• InChIKey: OVWOYYFGJJBUPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]benzenesulfonamide
• Synonyms: 4-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.946087
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2093004
• LogD (pH = 7.4): 0.5164379
• Log P: 1.0510968
• Molar Refractivity: 89.3688 cm^3
• Polarizability: 35.102062 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.33
• LOG S: -3.25
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3