1-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase ID: 835639
• Molecular Formular: C17H27NOS
• Molecular Mass: 293.46738
• Monoisotopic Mass: 293.18133549
• SMILES: N1(CCC(C(Cc2ccccc2)O)CC1)CCCSC
• Canonical SMILES: CSCCCN1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C17H27NOS/c1-20-13-5-10-18-11-8-16(9-12-18)17(19)14-15-6-3-2-4-7-15/h2-4,6-7,16-17,19H,5,8-14H2,1H3
• InChIKey: YSWDENZIUDWVLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC Traditional name: 1-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}-2-phenylethanol
• Synonyms: 1-{1-[3-(methylthio)propyl]-4-piperidinyl}-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8345175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29280657
• LogD (pH = 7.4): 1.1005169
• Log P: 3.0499675
• Molar Refractivity: 89.4055 cm^3
• Polarizability: 35.01095 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: 3.17
• LOG S: -3.04
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 7