N-[(3,4-difluorophenyl)methyl]-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 500167
• Molecular Formular: C20H23F2N3O2S
• Molecular Mass: 407.4773264
• Monoisotopic Mass: 407.14790443
• SMILES: c1(nc(sc1)C)C(=O)N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C20H23F2N3O2S/c1-13-24-18(12-28-13)20(27)25-8-2-3-14(11-25)5-7-19(26)23-10-15-4-6-16(21)17(22)9-15/h4,6,9,12,14H,2-3,5,7-8,10-11H2,1H3,(H,23,26)
• InChIKey: NEMFKXVKFNXNFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.815301
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.649788
• LogD (pH = 7.4): 2.6497908
• Log P: 2.649791
• Molar Refractivity: 103.4522 cm^3
• Polarizability: 38.823833 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.02
• LOG S: -5.74
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6