4-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-4-oxobutane-1-sulfonamide

• ChemBase ID: 395762
• Molecular Formular: C16H25N3O4S
• Molecular Mass: 355.4524
• Monoisotopic Mass: 355.1565773
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H25N3O4S/c1-23-15-8-6-13(7-9-15)18-14-4-2-10-19(12-14)16(20)5-3-11-24(17,21)22/h6-9,14,18H,2-5,10-12H2,1H3,(H2,17,21,22)
• InChIKey: BNEPBURESCBKTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-4-oxobutane-1-sulfonamide
• Synonyms: 4-{3-[(4-methoxyphenyl)amino]-1-piperidinyl}-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700947
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3759078
• LogD (pH = 7.4): -0.16020387
• Log P: -0.15660127
• Molar Refractivity: 93.3025 cm^3
• Polarizability: 36.401257 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.25
• LOG S: -3.31
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 7