1-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)-2-phenylethan-1-ol

• ChemBase ID: 577515
• Molecular Formular: C20H25NO3S
• Molecular Mass: 359.4824
• Monoisotopic Mass: 359.15551467
• SMILES: c1(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C20H25NO3S/c1-25-14-17-7-8-19(24-17)20(23)21-11-9-16(10-12-21)18(22)13-15-5-3-2-4-6-15/h2-8,16,18,22H,9-14H2,1H3
• InChIKey: AAITXVSHPMQUGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)-2-phenylethan-1-ol
• IUPAC Traditional name: 1-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)-2-phenylethanol
• Synonyms: 1-(1-{5-[(methylthio)methyl]-2-furoyl}-4-piperidinyl)-2-phenylethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -3.93
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.818169
• LogD (pH = 7.4): 2.818169
• Log P: 2.818169
• Molar Refractivity: 102.4278 cm^3
• Polarizability: 39.073277 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.834474
• H Acceptors: 2