N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase ID: 718797
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(N2CCC(NC(=O)C3(COC)CCC3)CC2)c(C#N)cccn1
• Canonical SMILES: COCC1(CCC1)C(=O)NC1CCN(CC1)c1ncccc1C#N
• InChI: InChI=1S/C18H24N4O2/c1-24-13-18(7-3-8-18)17(23)21-15-5-10-22(11-6-15)16-14(12-19)4-2-9-20-16/h2,4,9,15H,3,5-8,10-11,13H2,1H3,(H,21,23)
• InChIKey: SZDUBTDHZHKXMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC Traditional name: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• Synonyms: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-1-(methoxymethyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.375384
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.486001
• LogD (pH = 7.4): 1.4869182
• Log P: 1.4869299
• Molar Refractivity: 92.2175 cm^3
• Polarizability: 34.957573 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.98
• LOG S: -2.7
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 5