1-(4-benzylpiperidin-1-yl)-3-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}propan-1-one

• ChemBase ID: 724451
• Molecular Formular: C23H34N2O2S
• Molecular Mass: 402.59326
• Monoisotopic Mass: 402.23409934
• SMILES: N1(C(=O)CCC2CCN(C(=O)CSC)CC2)CCC(Cc2ccccc2)CC1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)CCC(=O)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H34N2O2S/c1-28-18-23(27)25-13-9-19(10-14-25)7-8-22(26)24-15-11-21(12-16-24)17-20-5-3-2-4-6-20/h2-6,19,21H,7-18H2,1H3
• InChIKey: IGTQUROHGXJFIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperidin-1-yl)-3-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperidin-1-yl)-3-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}propan-1-one
• Synonyms: 4-benzyl-1-(3-{1-[(methylthio)acetyl]-4-piperidinyl}propanoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0930862
• LogD (pH = 7.4): 3.0930867
• Log P: 3.0930867
• Molar Refractivity: 117.2997 cm^3
• Polarizability: 45.58193 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.75
• LOG S: -4.46
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6