N-[(5-{[2-(3-methoxypropyl)piperidin-1-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide

• ChemBase ID: 394321
• Molecular Formular: C17H30N2O4S
• Molecular Mass: 358.4961
• Monoisotopic Mass: 358.19262845
• SMILES: S(=O)(=O)(N(Cc1oc(CN2C(CCCOC)CCCC2)cc1)C)C
• Canonical SMILES: COCCCC1CCCCN1Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H30N2O4S/c1-18(24(3,20)21)13-16-9-10-17(23-16)14-19-11-5-4-7-15(19)8-6-12-22-2/h9-10,15H,4-8,11-14H2,1-3H3
• InChIKey: QYMPGTPGRGJLPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-{[2-(3-methoxypropyl)piperidin-1-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• IUPAC Traditional name: N-[(5-{[2-(3-methoxypropyl)piperidin-1-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• Synonyms: N-[(5-{[2-(3-methoxypropyl)-1-piperidinyl]methyl}-2-furyl)methyl]-N-methylmethanesulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 0
• Log P: 1.66
• LOG S: -2.22

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.2058983
• LogD (pH = 7.4): -0.6159381
• Log P: 0.9987004
• Molar Refractivity: 95.6497 cm^3
• Polarizability: 37.95274 Å^3
• Polar Surface Area: 62.99 Å^2