1-[(5-{1-[3-(dimethylamino)propyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-ol

• ChemBase ID: 566843
• Molecular Formular: C19H36N6O
• Molecular Mass: 364.52874
• Monoisotopic Mass: 364.2950598
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(CCCN(C)C)CCC1)C
• Canonical SMILES: CN(CCCN1CCCC(C1)c1nnc(n1C)CN1CCC(CC1)O)C
• InChI: InChI=1S/C19H36N6O/c1-22(2)9-5-11-24-10-4-6-16(14-24)19-21-20-18(23(19)3)15-25-12-7-17(26)8-13-25/h16-17,26H,4-15H2,1-3H3
• InChIKey: ZZBSQLZQATWBHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-{1-[3-(dimethylamino)propyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-ol
• IUPAC Traditional name: 1-[(5-{1-[3-(dimethylamino)propyl]piperidin-3-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-ol
• Synonyms: 1-[(5-{1-[3-(dimethylamino)propyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179251
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -6.7629657
• LogD (pH = 7.4): -3.3193521
• Log P: -0.7051747
• Molar Refractivity: 108.6172 cm^3
• Polarizability: 41.149952 Å^3
• Polar Surface Area: 60.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.06
• LOG S: -0.9
• Polar Surface Area: 60.66 Å^2
• Rotatable Bonds: 7