N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase ID: 697487
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: N1(Cc2cc(OC)ccc2)CC(NC(=O)CSc2ncccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)CSc1ccccn1
• InChI: InChI=1S/C20H25N3O2S/c1-25-18-8-4-6-16(12-18)13-23-11-5-7-17(14-23)22-19(24)15-26-20-9-2-3-10-21-20/h2-4,6,8-10,12,17H,5,7,11,13-15H2,1H3,(H,22,24)
• InChIKey: BXOUBXQOPUTGKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC Traditional name: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2-(pyridin-2-ylsulfanyl)acetamide
• Synonyms: N-[1-(3-methoxybenzyl)-3-piperidinyl]-2-(2-pyridinylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.097262
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6960519
• LogD (pH = 7.4): 2.301614
• Log P: 2.6126418
• Molar Refractivity: 106.2307 cm^3
• Polarizability: 41.339 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.18
• LOG S: -3.31
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6