1-[1-(methylsulfanyl)propan-2-yl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine

• ChemBase ID: 735960
• Molecular Formular: C21H32N2O2S
• Molecular Mass: 376.55598
• Monoisotopic Mass: 376.21844927
• SMILES: C(=O)(c1c(OC2CCN(CC2)C(CSC)C)cccc1)N1CCCCC1
• Canonical SMILES: CSCC(N1CCC(CC1)Oc1ccccc1C(=O)N1CCCCC1)C
• InChI: InChI=1S/C21H32N2O2S/c1-17(16-26-2)22-14-10-18(11-15-22)25-20-9-5-4-8-19(20)21(24)23-12-6-3-7-13-23/h4-5,8-9,17-18H,3,6-7,10-16H2,1-2H3
• InChIKey: AVSWKAOAAOHFOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(methylsulfanyl)propan-2-yl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC Traditional name: 1-[1-(methylsulfanyl)propan-2-yl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• Synonyms: 1-[1-methyl-2-(methylthio)ethyl]-4-[2-(1-piperidinylcarbonyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.05682759
• LogD (pH = 7.4): 1.6973795
• Log P: 3.1996834
• Molar Refractivity: 110.5308 cm^3
• Polarizability: 42.75018 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.22
• LOG S: -4.14
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5