6-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]pyrazine-2-carboxamide

• ChemBase ID: 553788
• Molecular Formular: C15H24N4O3
• Molecular Mass: 308.37606
• Monoisotopic Mass: 308.18484065
• SMILES: n1c(C(=O)N)cncc1N1CC(CO)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CO)CCCN(C1)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C15H24N4O3/c1-22-7-3-5-15(11-20)4-2-6-19(10-15)13-9-17-8-12(18-13)14(16)21/h8-9,20H,2-7,10-11H2,1H3,(H2,16,21)
• InChIKey: UOKFZVOAXQCJRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: 6-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]pyrazine-2-carboxamide
• Synonyms: 6-[3-(hydroxymethyl)-3-(3-methoxypropyl)-1-piperidinyl]-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.19057
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.114954
• LogD (pH = 7.4): -0.114952564
• Log P: -0.11495316
• Molar Refractivity: 83.861 cm^3
• Polarizability: 31.569979 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.41
• LOG S: -1.8
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 7