2-(methylsulfanyl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide

• ChemBase ID: 584452
• Molecular Formular: C14H21N3OS
• Molecular Mass: 279.40104
• Monoisotopic Mass: 279.14053331
• SMILES: N1(CC(NC(=O)CSC)CCC1)Cc1ncccc1
• Canonical SMILES: CSCC(=O)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C14H21N3OS/c1-19-11-14(18)16-13-6-4-8-17(10-13)9-12-5-2-3-7-15-12/h2-3,5,7,13H,4,6,8-11H2,1H3,(H,16,18)
• InChIKey: SEFIBHJRPZEPRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide
• IUPAC Traditional name: 2-(methylsulfanyl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide
• Synonyms: 2-(methylthio)-N-[1-(2-pyridinylmethyl)-3-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.337403
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11420196
• LogD (pH = 7.4): 0.8333686
• Log P: 0.879444
• Molar Refractivity: 79.0066 cm^3
• Polarizability: 31.06877 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.09
• LOG S: -1.89
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4