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

• ChemBase ID: 648428
• Molecular Formular: C18H19ClN4O3
• Molecular Mass: 374.82146
• Monoisotopic Mass: 374.11456817
• SMILES: N1(C(=O)Cc2cc(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)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H19ClN4O3/c19-13-3-1-2-12(8-13)9-17(25)23-7-4-14(16(24)11-23)22-18(26)15-10-20-5-6-21-15/h1-3,5-6,8,10,14,16,24H,4,7,9,11H2,(H,22,26)/t14-,16-/m1/s1
• InChIKey: LQWHKRJFAKPXEW-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500401
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4236073E-4
• LogD (pH = 7.4): -1.4238946E-4
• Log P: -1.4207266E-4
• Molar Refractivity: 95.6934 cm^3
• Polarizability: 36.902966 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.62
• LOG S: -2.46
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4