[1-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)piperidin-4-yl]methanol

• ChemBase ID: 355360
• Molecular Formular: C19H30N2OS
• Molecular Mass: 334.5193
• Monoisotopic Mass: 334.20788459
• SMILES: N1(C2CN(Cc3cc(SC)ccc3)CCC2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1cccc(c1)SC
• InChI: InChI=1S/C19H30N2OS/c1-23-19-6-2-4-17(12-19)13-20-9-3-5-18(14-20)21-10-7-16(15-22)8-11-21/h2,4,6,12,16,18,22H,3,5,7-11,13-15H2,1H3
• InChIKey: SRSFRONVOMSWCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)piperidin-4-yl]methanol
• Synonyms: {1'-[3-(methylthio)benzyl]-1,3'-bipiperidin-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.46719
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.836649
• LogD (pH = 7.4): 0.60891145
• Log P: 2.8057292
• Molar Refractivity: 101.1322 cm^3
• Polarizability: 39.545715 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -2.49
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4