4-({3-methoxy-4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)thiomorpholine

• ChemBase ID: 487557
• Molecular Formular: C19H30N2O2S
• Molecular Mass: 350.5187
• Monoisotopic Mass: 350.20279921
• SMILES: N1(Cc2cc(c(cc2)OCCN2CCCCC2)OC)CCSCC1
• Canonical SMILES: COc1cc(ccc1OCCN1CCCCC1)CN1CCSCC1
• InChI: InChI=1S/C19H30N2O2S/c1-22-19-15-17(16-21-10-13-24-14-11-21)5-6-18(19)23-12-9-20-7-3-2-4-8-20/h5-6,15H,2-4,7-14,16H2,1H3
• InChIKey: ZSXSTTNZJMMEOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-methoxy-4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)thiomorpholine
• IUPAC Traditional name: 4-({3-methoxy-4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)thiomorpholine
• Synonyms: 4-[3-methoxy-4-(2-piperidin-1-ylethoxy)benzyl]thiomorpholine

CALCULATED PROPERTIES

JChem

• Polarizability: 40.281464 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9338441
• LogD (pH = 7.4): 1.4168259
• Log P: 2.8294694
• Molar Refractivity: 103.0483 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -3.25