{1-[3-(methylsulfanyl)propyl]-3-(2-phenylethyl)piperidin-3-yl}methanol

• ChemBase ID: 732671
• Molecular Formular: C18H29NOS
• Molecular Mass: 307.49396
• Monoisotopic Mass: 307.19698555
• SMILES: N1(CC(CCc2ccccc2)(CO)CCC1)CCCSC
• Canonical SMILES: CSCCCN1CCCC(C1)(CO)CCc1ccccc1
• InChI: InChI=1S/C18H29NOS/c1-21-14-6-13-19-12-5-10-18(15-19,16-20)11-9-17-7-3-2-4-8-17/h2-4,7-8,20H,5-6,9-16H2,1H3
• InChIKey: QAVQWLREPPBAIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[3-(methylsulfanyl)propyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[3-(methylsulfanyl)propyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• Synonyms: [1-[3-(methylthio)propyl]-3-(2-phenylethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0707245
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.1378522
• LogD (pH = 7.4): 1.3876861
• Log P: 3.5339158
• Molar Refractivity: 93.9088 cm^3
• Polarizability: 36.858494 Å^3
• Polar Surface Area: 23.47 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: 3.5
• LOG S: -3.62
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 7