{1-[2-(methylsulfanyl)benzoyl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol

• ChemBase ID: 489377
• Molecular Formular: C22H27NO3S
• Molecular Mass: 385.51968
• Monoisotopic Mass: 385.17116473
• SMILES: C(=O)(c1c(SC)cccc1)N1CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCC(CC1)(CO)CCOc1ccccc1
• InChI: InChI=1S/C22H27NO3S/c1-27-20-10-6-5-9-19(20)21(25)23-14-11-22(17-24,12-15-23)13-16-26-18-7-3-2-4-8-18/h2-10,24H,11-17H2,1H3
• InChIKey: JWKGZUZOQBLMEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[2-(methylsulfanyl)benzoyl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[2-(methylsulfanyl)benzoyl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol
• Synonyms: [1-[2-(methylthio)benzoyl]-4-(2-phenoxyethyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.101733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.398158
• LogD (pH = 7.4): 3.3981583
• Log P: 3.3981583
• Molar Refractivity: 111.4187 cm^3
• Polarizability: 42.94342 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.88
• LOG S: -4.87
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6