[4-(3-phenylpropyl)-1-(thiolan-3-yl)piperidin-4-yl]methanol

• ChemBase ID: 681247
• Molecular Formular: C19H29NOS
• Molecular Mass: 319.50466
• Monoisotopic Mass: 319.19698555
• SMILES: N1(CCC(CC1)(CO)CCCc1ccccc1)C1CCSC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)C1CSCC1
• InChI: InChI=1S/C19H29NOS/c21-16-19(9-4-7-17-5-2-1-3-6-17)10-12-20(13-11-19)18-8-14-22-15-18/h1-3,5-6,18,21H,4,7-16H2
• InChIKey: ZJFHEZSUAHCNBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-phenylpropyl)-1-(thiolan-3-yl)piperidin-4-yl]methanol
• IUPAC Traditional name: [4-(3-phenylpropyl)-1-(thiolan-3-yl)piperidin-4-yl]methanol
• Synonyms: [4-(3-phenylpropyl)-1-(tetrahydro-3-thienyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105744
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.09651661
• LogD (pH = 7.4): 1.4632878
• Log P: 3.4511337
• Molar Refractivity: 96.5682 cm^3
• Polarizability: 37.968513 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.23
• LOG S: -4.05
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6