1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase ID: 507124
• Molecular Formular: C13H23NO2S
• Molecular Mass: 257.39222
• Monoisotopic Mass: 257.14494998
• SMILES: N1(C(=O)CSC)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)(CO)CC1CC1
• InChI: InChI=1S/C13H23NO2S/c1-17-8-12(16)14-6-2-5-13(9-14,10-15)7-11-3-4-11/h11,15H,2-10H2,1H3
• InChIKey: XSKFCOZSEGCZCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-(methylsulfanyl)ethanone
• Synonyms: {3-(cyclopropylmethyl)-1-[(methylthio)acetyl]piperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.069978
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0556376
• LogD (pH = 7.4): 1.0556376
• Log P: 1.0556376
• Molar Refractivity: 71.4743 cm^3
• Polarizability: 28.111372 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.6
• LOG S: -2.44
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5