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

• ChemBase ID: 406132
• Molecular Formular: C19H21ClN4O3
• Molecular Mass: 388.84804
• Monoisotopic Mass: 388.13021823
• SMILES: N1(C(=O)CCc2cc(Cl)ccc2)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)C(=O)CCc1cccc(c1)Cl
• InChI: InChI=1S/C19H21ClN4O3/c20-14-3-1-2-13(10-14)4-5-18(26)24-9-6-15(17(25)12-24)23-19(27)16-11-21-7-8-22-16/h1-3,7-8,10-11,15,17,25H,4-6,9,12H2,(H,23,27)/t15-,17-/m1/s1
• InChIKey: NMSQUUNZIZNKGS-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500403
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4444262
• LogD (pH = 7.4): 0.44442627
• Log P: 0.4444266
• Molar Refractivity: 100.2944 cm^3
• Polarizability: 38.734375 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.13
• LOG S: -3.0
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 5