6-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyrazine-2-carboxamide

• ChemBase ID: 569084
• Molecular Formular: C18H21ClN4O2
• Molecular Mass: 360.83794
• Monoisotopic Mass: 360.13530361
• SMILES: n1c(C(=O)N)cncc1N1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1cncc(n1)C(=O)N)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H21ClN4O2/c19-14-4-1-3-13(7-14)8-18(12-24)5-2-6-23(11-18)16-10-21-9-15(22-16)17(20)25/h1,3-4,7,9-10,24H,2,5-6,8,11-12H2,(H2,20,25)
• InChIKey: VWFLPLLHGVQENI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyrazine-2-carboxamide
• IUPAC Traditional name: 6-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyrazine-2-carboxamide
• Synonyms: 6-[3-(3-chlorobenzyl)-3-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.190418
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.971878
• LogD (pH = 7.4): 1.9718795
• Log P: 1.9718789
• Molar Refractivity: 97.4799 cm^3
• Polarizability: 36.71757 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.86
• LOG S: -4.27
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 5