4-[4-(3-methylphenoxy)piperidin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase ID: 357028
• Molecular Formular: C16H24N2O4S
• Molecular Mass: 340.43776
• Monoisotopic Mass: 340.14567826
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H24N2O4S/c1-13-4-2-5-15(12-13)22-14-7-9-18(10-8-14)16(19)6-3-11-23(17,20)21/h2,4-5,12,14H,3,6-11H2,1H3,(H2,17,20,21)
• InChIKey: BTKYVALYRYQIJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-methylphenoxy)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-[4-(3-methylphenoxy)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• Synonyms: 4-[4-(3-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: 35.17184 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