N-[(3-chlorophenyl)methyl]-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}propanamide

• ChemBase ID: 469641
• Molecular Formular: C22H26ClN3O2S
• Molecular Mass: 431.97874
• Monoisotopic Mass: 431.14342577
• SMILES: C(=O)(c1c(nccc1)SC)N1CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCC(CC1)CCC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C22H26ClN3O2S/c1-29-21-19(6-3-11-24-21)22(28)26-12-9-16(10-13-26)7-8-20(27)25-15-17-4-2-5-18(23)14-17/h2-6,11,14,16H,7-10,12-13,15H2,1H3,(H,25,27)
• InChIKey: NGBWFTHPTGIIPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}propanamide
• Synonyms: N-(3-chlorobenzyl)-3-(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.579892
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7274964
• LogD (pH = 7.4): 3.7277691
• Log P: 3.7277725
• Molar Refractivity: 119.5396 cm^3
• Polarizability: 45.68584 Å^3
• Polar Surface Area: 62.3 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: 3.34
• LOG S: -6.37
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6