1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase ID: 659795
• Molecular Formular: C19H29NO2S
• Molecular Mass: 335.50406
• Monoisotopic Mass: 335.19190017
• SMILES: N1(C(=O)CCSC)CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)(CO)CCCc1ccccc1
• InChI: InChI=1S/C19H29NO2S/c1-23-14-10-18(22)20-13-6-12-19(15-20,16-21)11-5-9-17-7-3-2-4-8-17/h2-4,7-8,21H,5-6,9-16H2,1H3
• InChIKey: MQFXQEVMEXNAGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• Synonyms: [1-[3-(methylthio)propanoyl]-3-(3-phenylpropyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.07044
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2552853
• LogD (pH = 7.4): 3.2552857
• Log P: 3.2552857
• Molar Refractivity: 98.0249 cm^3
• Polarizability: 38.35395 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.8
• LOG S: -4.32
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 7