4-methoxy-N-({1-[3-(pyridin-4-yl)propanoyl]piperidin-3-yl}methyl)benzene-1-sulfonamide

• ChemBase ID: 665779
• Molecular Formular: C21H27N3O4S
• Molecular Mass: 417.52178
• Monoisotopic Mass: 417.17222736
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CCc2ccncc2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C21H27N3O4S/c1-28-19-5-7-20(8-6-19)29(26,27)23-15-18-3-2-14-24(16-18)21(25)9-4-17-10-12-22-13-11-17/h5-8,10-13,18,23H,2-4,9,14-16H2,1H3
• InChIKey: WNMFBMMLBNDORL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-({1-[3-(pyridin-4-yl)propanoyl]piperidin-3-yl}methyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-N-({1-[3-(pyridin-4-yl)propanoyl]piperidin-3-yl}methyl)benzenesulfonamide
• Synonyms: 4-methoxy-N-({1-[3-(4-pyridinyl)propanoyl]-3-piperidinyl}methyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.452611
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3458053
• LogD (pH = 7.4): 1.4602937
• Log P: 1.4623754
• Molar Refractivity: 111.1833 cm^3
• Polarizability: 43.88505 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.08
• LOG S: -3.62
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 6