N-[(3R,4R)-1-(5-chlorothiophene-2-carbonyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 368574
• Molecular Formular: C15H15ClN4O3S
• Molecular Mass: 366.8226
• Monoisotopic Mass: 366.05533904
• SMILES: N1(C(=O)c2sc(cc2)Cl)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: Clc1ccc(s1)C(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1nccnc1
• InChI: InChI=1S/C15H15ClN4O3S/c16-13-2-1-12(24-13)15(23)20-6-3-9(11(21)8-20)19-14(22)10-7-17-4-5-18-10/h1-2,4-5,7,9,11,21H,3,6,8H2,(H,19,22)/t9-,11-/m1/s1
• InChIKey: NADIHGJUAFPUHR-MWLCHTKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-(5-chlorothiophene-2-carbonyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-(5-chlorothiophene-2-carbonyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-1-[(5-chloro-2-thienyl)carbonyl]-3-hydroxypiperidin-4-yl}pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500271
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.098569624
• LogD (pH = 7.4): 0.09856957
• Log P: 0.09856989
• Molar Refractivity: 87.6918 cm^3
• Polarizability: 33.704613 Å^3
• Polar Surface Area: 95.42 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: 0.18
• LOG S: -3.34
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 3