1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(thian-4-yl)piperazine

• ChemBase ID: 423749
• Molecular Formular: C19H30N2O2S
• Molecular Mass: 350.5187
• Monoisotopic Mass: 350.20279921
• SMILES: N1(C2CCSCC2)CCN(Cc2cc(c(cc2)OC)COC)CC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H30N2O2S/c1-22-15-17-13-16(3-4-19(17)23-2)14-20-7-9-21(10-8-20)18-5-11-24-12-6-18/h3-4,13,18H,5-12,14-15H2,1-2H3
• InChIKey: WPAAIOAVSRPKHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(thian-4-yl)piperazine
• IUPAC Traditional name: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(thian-4-yl)piperazine
• Synonyms: 1-[4-methoxy-3-(methoxymethyl)benzyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8464798
• LogD (pH = 7.4): 0.76701146
• Log P: 2.3325279
• Molar Refractivity: 103.1342 cm^3
• Polarizability: 40.289673 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.67
• LOG S: -2.17
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6