N-[1-(2-phenylethyl)piperidin-3-yl]-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase ID: 763586
• Molecular Formular: C20H25N3OS
• Molecular Mass: 355.497
• Monoisotopic Mass: 355.17183344
• SMILES: N1(CC(NC(=O)CSc2ncccc2)CCC1)CCc1ccccc1
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)CSc1ccccn1
• InChI: InChI=1S/C20H25N3OS/c24-19(16-25-20-10-4-5-12-21-20)22-18-9-6-13-23(15-18)14-11-17-7-2-1-3-8-17/h1-5,7-8,10,12,18H,6,9,11,13-16H2,(H,22,24)
• InChIKey: NWFIZSIOYOWZEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-phenylethyl)piperidin-3-yl]-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC Traditional name: N-[1-(2-phenylethyl)piperidin-3-yl]-2-(pyridin-2-ylsulfanyl)acetamide
• Synonyms: N-[1-(2-phenylethyl)-3-piperidinyl]-2-(2-pyridinylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.347744
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5168761
• LogD (pH = 7.4): 2.2902544
• Log P: 3.0589743
• Molar Refractivity: 104.5225 cm^3
• Polarizability: 40.599266 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.49
• LOG S: -4.01
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7