N-(4-fluoro-2-methylphenyl)-3-[1-(thian-4-yl)piperidin-3-yl]propanamide

• ChemBase ID: 546226
• Molecular Formular: C20H29FN2OS
• Molecular Mass: 364.5204632
• Monoisotopic Mass: 364.19846278
• SMILES: N1(CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1)C1CCSCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C20H29FN2OS/c1-15-13-17(21)5-6-19(15)22-20(24)7-4-16-3-2-10-23(14-16)18-8-11-25-12-9-18/h5-6,13,16,18H,2-4,7-12,14H2,1H3,(H,22,24)
• InChIKey: CVUOUWHQQIUYEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-2-methylphenyl)-3-[1-(thian-4-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(4-fluoro-2-methylphenyl)-3-[1-(thian-4-yl)piperidin-3-yl]propanamide
• Synonyms: N-(4-fluoro-2-methylphenyl)-3-[1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.628561
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4613379
• LogD (pH = 7.4): 1.4027567
• Log P: 3.9174895
• Molar Refractivity: 105.4571 cm^3
• Polarizability: 40.010494 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.04
• LOG S: -5.36
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5