N-ethyl-2,3-difluoro-N-[(3R,4R)-3-hydroxy-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]benzamide

• ChemBase ID: 773612
• Molecular Formular: C19H21F2N3O3S
• Molecular Mass: 409.4501464
• Monoisotopic Mass: 409.12716899
• SMILES: c1(nc(sc1)C)C(=O)N1C[C@H]([C@H](N(C(=O)c2c(c(F)ccc2)F)CC)CC1)O
• Canonical SMILES: CCN(C(=O)c1cccc(c1F)F)[C@@H]1CCN(C[C@H]1O)C(=O)c1csc(n1)C
• InChI: InChI=1S/C19H21F2N3O3S/c1-3-24(18(26)12-5-4-6-13(20)17(12)21)15-7-8-23(9-16(15)25)19(27)14-10-28-11(2)22-14/h4-6,10,15-16,25H,3,7-9H2,1-2H3/t15-,16-/m1/s1
• InChIKey: VUROEYDCDDQCTI-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2,3-difluoro-N-[(3R,4R)-3-hydroxy-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]benzamide
• IUPAC Traditional name: N-ethyl-2,3-difluoro-N-[(3R,4R)-3-hydroxy-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]benzamide
• Synonyms: N-ethyl-2,3-difluoro-N-{(3R*,4R*)-3-hydroxy-1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.185576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4987351
• LogD (pH = 7.4): 1.498738
• Log P: 1.4987382
• Molar Refractivity: 100.8782 cm^3
• Polarizability: 37.49044 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -4.41
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3