1-{4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzenesulfonyl}piperazine

• ChemBase ID: 738112
• Molecular Formular: C21H26N2O4S
• Molecular Mass: 402.50714
• Monoisotopic Mass: 402.16132832
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc(CC2Cc3c(OC2)cc(cc3)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ccc(cc1)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C21H26N2O4S/c1-26-19-5-4-18-13-17(15-27-21(18)14-19)12-16-2-6-20(7-3-16)28(24,25)23-10-8-22-9-11-23/h2-7,14,17,22H,8-13,15H2,1H3
• InChIKey: ZVTSYJRWJDREIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzenesulfonyl}piperazine
• IUPAC Traditional name: 1-{4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzenesulfonyl}piperazine
• Synonyms: 1-({4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl}sulfonyl)piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.46
• LOG S: -4.08
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.9415158
• LogD (pH = 7.4): 2.4045696
• Log P: 2.6031604
• Molar Refractivity: 108.7693 cm^3
• Polarizability: 43.04018 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5