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

• ChemBase ID: 569367
• Molecular Formular: C18H29NOS
• Molecular Mass: 307.49396
• Monoisotopic Mass: 307.19698555
• SMILES: N1(CCC(CC1)(CCc1ccccc1)CO)C(CSC)C
• Canonical SMILES: CSCC(N1CCC(CC1)(CO)CCc1ccccc1)C
• InChI: InChI=1S/C18H29NOS/c1-16(14-21-2)19-12-10-18(15-20,11-13-19)9-8-17-6-4-3-5-7-17/h3-7,16,20H,8-15H2,1-2H3
• InChIKey: QSOZBKMQMHTXEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1052065
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.20009176
• LogD (pH = 7.4): 1.5045139
• Log P: 3.578716
• Molar Refractivity: 93.7702 cm^3
• Polarizability: 36.85901 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.52
• LOG S: -3.45
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6