N-benzyl-2-[4-(4-{[2-(methylsulfanyl)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase ID: 323726
• Molecular Formular: C23H31N3OS
• Molecular Mass: 397.57674
• Monoisotopic Mass: 397.21878363
• SMILES: N1(c2ccc(CC(=O)NCc3ccccc3)cc2)CCC(CC1)NCCSC
• Canonical SMILES: CSCCNC1CCN(CC1)c1ccc(cc1)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C23H31N3OS/c1-28-16-13-24-21-11-14-26(15-12-21)22-9-7-19(8-10-22)17-23(27)25-18-20-5-3-2-4-6-20/h2-10,21,24H,11-18H2,1H3,(H,25,27)
• InChIKey: LZVQPFVHHLCPJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-[4-(4-{[2-(methylsulfanyl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC Traditional name: N-benzyl-2-[4-(4-{[2-(methylsulfanyl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• Synonyms: N-benzyl-2-[4-(4-{[2-(methylthio)ethyl]amino}-1-piperidinyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.764982
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.06711488
• LogD (pH = 7.4): 0.7829665
• Log P: 3.296372
• Molar Refractivity: 120.408 cm^3
• Polarizability: 46.4066 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.15
• LOG S: -5.29
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8