4-methoxy-N-{[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]methyl}benzene-1-sulfonamide

• ChemBase ID: 771542
• Molecular Formular: C19H26N2O6S
• Molecular Mass: 410.48454
• Monoisotopic Mass: 410.15115756
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(CNS(=O)(=O)c2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C19H26N2O6S/c1-14-18(27-11-10-26-14)19(22)21-9-3-4-15(13-21)12-20-28(23,24)17-7-5-16(25-2)6-8-17/h5-8,15,20H,3-4,9-13H2,1-2H3
• InChIKey: MZKHSINLNPWURG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-{[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]methyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-N-{[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]methyl}benzenesulfonamide
• Synonyms: 4-methoxy-N-({1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}methyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.452609
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.17482644
• LogD (pH = 7.4): 0.17449068
• Log P: 0.17483139
• Molar Refractivity: 105.9626 cm^3
• Polarizability: 41.194283 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.25
• LOG S: -3.53
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 4