N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}propanamide

• ChemBase ID: 693193
• Molecular Formular: C23H26F2N2O2S
• Molecular Mass: 432.5265464
• Monoisotopic Mass: 432.16830552
• SMILES: C(=O)(N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H26F2N2O2S/c1-30-21-7-3-2-6-18(21)23(29)27-12-4-5-16(15-27)9-11-22(28)26-14-17-8-10-19(24)20(25)13-17/h2-3,6-8,10,13,16H,4-5,9,11-12,14-15H2,1H3,(H,26,28)
• InChIKey: BBSJQZHPBOZSJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}propanamide
• Synonyms: N-(3,4-difluorobenzyl)-3-{1-[2-(methylthio)benzoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.034467
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1103
• LogD (pH = 7.4): 4.1103
• Log P: 4.1103005
• Molar Refractivity: 116.934 cm^3
• Polarizability: 44.040947 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.45
• LOG S: -6.22
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6