4-(1-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}piperidin-4-yl)thiomorpholine

• ChemBase ID: 818490
• Molecular Formular: C20H29FN2OS
• Molecular Mass: 364.5204632
• Monoisotopic Mass: 364.19846278
• SMILES: C1(CN2CCC(N3CCSCC3)CC2)(c2ccc(cc2)F)COCC1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H29FN2OS/c21-18-3-1-17(2-4-18)20(7-12-24-16-20)15-22-8-5-19(6-9-22)23-10-13-25-14-11-23/h1-4,19H,5-16H2
• InChIKey: COADADDVIIRYTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}piperidin-4-yl)thiomorpholine
• IUPAC Traditional name: 4-(1-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}piperidin-4-yl)thiomorpholine
• Synonyms: 4-(1-{[3-(4-fluorophenyl)tetrahydro-3-furanyl]methyl}-4-piperidinyl)thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.695956
• LogD (pH = 7.4): -0.009265522
• Log P: 2.3657668
• Molar Refractivity: 104.0473 cm^3
• Polarizability: 40.298985 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.79
• LOG S: -3.23
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4