1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase ID: 670573
• Molecular Formular: C18H27NO3S
• Molecular Mass: 337.47688
• Monoisotopic Mass: 337.17116473
• SMILES: N1(C(=O)CCSC)CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)(CO)CCOc1ccccc1
• InChI: InChI=1S/C18H27NO3S/c1-23-13-8-17(21)19-11-5-9-18(14-19,15-20)10-12-22-16-6-3-2-4-7-16/h2-4,6-7,20H,5,8-15H2,1H3
• InChIKey: WLTMMFLAWJLJQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• Synonyms: [1-[3-(methylthio)propanoyl]-3-(2-phenoxyethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.129817
• LogD (pH = 7.4): 2.1298175
• Log P: 2.1298175
• Molar Refractivity: 94.9165 cm^3
• Polarizability: 37.26316 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.066465
• H Acceptors: 3
• H Donor: 1

供应商提供(Chembridge)

• Log P: 1.69
• LOG S: -3.54
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1