N-[(3R,4R)-1-(1,3-benzothiazol-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 618953
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: c1(nc2c(s1)cccc2)N1C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H17N5O2S/c23-14-10-22(17-21-12-3-1-2-4-15(12)25-17)8-5-11(14)20-16(24)13-9-18-6-7-19-13/h1-4,6-7,9,11,14,23H,5,8,10H2,(H,20,24)/t11-,14-/m1/s1
• InChIKey: VIFUBTMRRWYTFE-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-(1,3-benzothiazol-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-(1,3-benzothiazol-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-1-(1,3-benzothiazol-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500586
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0497229
• LogD (pH = 7.4): 1.0501692
• Log P: 1.0501753
• Molar Refractivity: 92.938 cm^3
• Polarizability: 36.51281 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.54
• LOG S: -2.25
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 3