N-[(3,4-difluorophenyl)methyl]-3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)propanamide

• ChemBase ID: 596786
• Molecular Formular: C21H28F2N4OS
• Molecular Mass: 422.5350264
• Monoisotopic Mass: 422.19518898
• SMILES: c1(ncc(s1)CN1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1)N(C)C
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C21H28F2N4OS/c1-26(2)21-25-12-17(29-21)14-27-9-3-4-15(13-27)6-8-20(28)24-11-16-5-7-18(22)19(23)10-16/h5,7,10,12,15H,3-4,6,8-9,11,13-14H2,1-2H3,(H,24,28)
• InChIKey: SGJAMJXECQHAMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)propanamide
• Synonyms: N-(3,4-difluorobenzyl)-3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.030588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98151964
• LogD (pH = 7.4): 2.75263
• Log P: 3.7090137
• Molar Refractivity: 112.7404 cm^3
• Polarizability: 42.31353 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.26
• LOG S: -5.15
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7