3-[2-(3-methoxyphenyl)ethyl]-1-(thian-4-yl)piperidine

• ChemBase ID: 727418
• Molecular Formular: C19H29NOS
• Molecular Mass: 319.50466
• Monoisotopic Mass: 319.19698555
• SMILES: N1(CC(CCc2cc(OC)ccc2)CCC1)C1CCSCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C19H29NOS/c1-21-19-6-2-4-16(14-19)7-8-17-5-3-11-20(15-17)18-9-12-22-13-10-18/h2,4,6,14,17-18H,3,5,7-13,15H2,1H3
• InChIKey: PRQNZSDFJAGKIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-methoxyphenyl)ethyl]-1-(thian-4-yl)piperidine
• IUPAC Traditional name: 3-[2-(3-methoxyphenyl)ethyl]-1-(thian-4-yl)piperidine
• Synonyms: 3-[2-(3-methoxyphenyl)ethyl]-1-(tetrahydro-2H-thiopyran-4-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6363557
• LogD (pH = 7.4): 1.1853815
• Log P: 4.123439
• Molar Refractivity: 96.815 cm^3
• Polarizability: 38.025486 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.19
• LOG S: -4.35
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4