N-(4-methoxy-2-methylphenyl)-3-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 378782
• Molecular Formular: C23H29N3O3S
• Molecular Mass: 427.55966
• Monoisotopic Mass: 427.1929628
• SMILES: N1(C(=O)CSc2ncccc2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)CSc1ccccn1
• InChI: InChI=1S/C23H29N3O3S/c1-17-14-19(29-2)9-10-20(17)25-21(27)11-8-18-6-5-13-26(15-18)23(28)16-30-22-7-3-4-12-24-22/h3-4,7,9-10,12,14,18H,5-6,8,11,13,15-16H2,1-2H3,(H,25,27)
• InChIKey: PEMHMBJVVVAZCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxy-2-methylphenyl)-3-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(4-methoxy-2-methylphenyl)-3-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-3-yl}propanamide
• Synonyms: N-(4-methoxy-2-methylphenyl)-3-{1-[(2-pyridinylthio)acetyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3567462
• LogD (pH = 7.4): 3.3595576
• Log P: 3.3595936
• Molar Refractivity: 122.084 cm^3
• Polarizability: 46.461525 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -5.51
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7