N-[(5-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide

• ChemBase ID: 397990
• Molecular Formular: C17H31N3O3S
• Molecular Mass: 357.51134
• Monoisotopic Mass: 357.20861287
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN1CC(N(CC1)C(C)C)CC)C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H31N3O3S/c1-6-15-11-19(9-10-20(15)14(2)3)13-17-8-7-16(23-17)12-18(4)24(5,21)22/h7-8,14-15H,6,9-13H2,1-5H3
• InChIKey: WNZUDAUYAFQESD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• IUPAC Traditional name: N-({5-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]furan-2-yl}methyl)-N-methylmethanesulfonamide
• Synonyms: N-({5-[(3-ethyl-4-isopropyl-1-piperazinyl)methyl]-2-furyl}methyl)-N-methylmethanesulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 1.37
• LOG S: -1.97
• Polar Surface Area: 57.0 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0214531
• LogD (pH = 7.4): -0.37645814
• Log P: 1.1178203
• Molar Refractivity: 97.4443 cm^3
• Polarizability: 38.769154 Å^3
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 6