N-(1-methanesulfonylpiperidin-4-yl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 328479
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: S(=O)(=O)(N1CCC(NC(=O)C2Cc3c(OC2)cc(cc3)OC)CC1)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H24N2O5S/c1-23-15-4-3-12-9-13(11-24-16(12)10-15)17(20)18-14-5-7-19(8-6-14)25(2,21)22/h3-4,10,13-14H,5-9,11H2,1-2H3,(H,18,20)
• InChIKey: FSPIVFLVDSBBJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methanesulfonylpiperidin-4-yl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-(1-methanesulfonylpiperidin-4-yl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 7-methoxy-N-[1-(methylsulfonyl)piperidin-4-yl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.942553
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.31351495
• LogD (pH = 7.4): -0.31351486
• Log P: -0.31351483
• Molar Refractivity: 93.0231 cm^3
• Polarizability: 37.070496 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.83
• LOG S: -2.6
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 3