3-(2-{1-[3-(methylsulfanyl)propyl]piperidin-2-yl}ethyl)phenol

• ChemBase ID: 588851
• Molecular Formular: C17H27NOS
• Molecular Mass: 293.46738
• Monoisotopic Mass: 293.18133549
• SMILES: N1(C(CCc2cc(O)ccc2)CCCC1)CCCSC
• Canonical SMILES: CSCCCN1CCCCC1CCc1cccc(c1)O
• InChI: InChI=1S/C17H27NOS/c1-20-13-5-12-18-11-3-2-7-16(18)10-9-15-6-4-8-17(19)14-15/h4,6,8,14,16,19H,2-3,5,7,9-13H2,1H3
• InChIKey: FNXFNECDOPDCPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{1-[3-(methylsulfanyl)propyl]piperidin-2-yl}ethyl)phenol
• IUPAC Traditional name: 3-(2-{1-[3-(methylsulfanyl)propyl]piperidin-2-yl}ethyl)phenol
• Synonyms: 3-(2-{1-[3-(methylthio)propyl]piperidin-2-yl}ethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.694565
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7954726
• LogD (pH = 7.4): 1.6348127
• Log P: 3.6169734
• Molar Refractivity: 89.5871 cm^3
• Polarizability: 34.996243 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.22
• LOG S: -3.36
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 7