2-(2-phenylethyl)-4-(thian-4-yl)morpholine

• ChemBase ID: 488393
• Molecular Formular: C17H25NOS
• Molecular Mass: 291.4515
• Monoisotopic Mass: 291.16568543
• SMILES: N1(CC(OCC1)CCc1ccccc1)C1CCSCC1
• Canonical SMILES: S1CCC(CC1)N1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C17H25NOS/c1-2-4-15(5-3-1)6-7-17-14-18(10-11-19-17)16-8-12-20-13-9-16/h1-5,16-17H,6-14H2
• InChIKey: NJNGOOZMKJJSAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethyl)-4-(thian-4-yl)morpholine
• IUPAC Traditional name: 2-(2-phenylethyl)-4-(thian-4-yl)morpholine
• Synonyms: 2-(2-phenylethyl)-4-(tetrahydro-2H-thiopyran-4-yl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.60312545
• LogD (pH = 7.4): 2.3734393
• Log P: 3.3417993
• Molar Refractivity: 87.1545 cm^3
• Polarizability: 34.35149 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.11
• LOG S: -3.48
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4