4-[4-(2-methylphenoxy)piperidin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase ID: 407720
• Molecular Formular: C16H24N2O4S
• Molecular Mass: 340.43776
• Monoisotopic Mass: 340.14567826
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1C)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H24N2O4S/c1-13-5-2-3-6-15(13)22-14-8-10-18(11-9-14)16(19)7-4-12-23(17,20)21/h2-3,5-6,14H,4,7-12H2,1H3,(H2,17,20,21)
• InChIKey: TWFBITDRKALEPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methylphenoxy)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-[4-(2-methylphenoxy)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• Synonyms: 4-[4-(2-methylphenoxy)-1-piperidinyl]-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42663866
• LogD (pH = 7.4): 0.42661983
• Log P: 0.42663908
• Molar Refractivity: 88.3707 cm^3
• Polarizability: 35.172653 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.4
• LOG S: -2.88
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 6