{1-[1-(methylsulfanyl)propan-2-yl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol

• ChemBase ID: 863354
• Molecular Formular: C18H29NO2S
• Molecular Mass: 323.49336
• Monoisotopic Mass: 323.19190017
• SMILES: N1(CCC(CC1)(CO)CCOc1ccccc1)C(CSC)C
• Canonical SMILES: CSCC(N1CCC(CC1)(CO)CCOc1ccccc1)C
• InChI: InChI=1S/C18H29NO2S/c1-16(14-22-2)19-11-8-18(15-20,9-12-19)10-13-21-17-6-4-3-5-7-17/h3-7,16,20H,8-15H2,1-2H3
• InChIKey: RYUBTZWIRBERMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(methylsulfanyl)propan-2-yl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[1-(methylsulfanyl)propan-2-yl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol
• Synonyms: [1-[1-methyl-2-(methylthio)ethyl]-4-(2-phenoxyethyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.101775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4372767
• LogD (pH = 7.4): 0.9720442
• Log P: 2.8978164
• Molar Refractivity: 95.2628 cm^3
• Polarizability: 37.59077 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -3.16
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7