3-[(dimethylamino)methyl]-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-ol

• ChemBase ID: 343196
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: C(=O)(N1CC(CN(C)C)(O)CCC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1ccccc1c1n[nH]cn1)C
• InChI: InChI=1S/C17H23N5O2/c1-21(2)10-17(24)8-5-9-22(11-17)16(23)14-7-4-3-6-13(14)15-18-12-19-20-15/h3-4,6-7,12,24H,5,8-11H2,1-2H3,(H,18,19,20)
• InChIKey: ADGDDULYILAPFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-ol
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-ol
• Synonyms: 3-[(dimethylamino)methyl]-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.599545
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.497389
• LogD (pH = 7.4): -0.85216206
• Log P: 0.08054445
• Molar Refractivity: 104.6146 cm^3
• Polarizability: 35.518738 Å^3
• Polar Surface Area: 85.35 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: -1.1
• LOG S: -1.97
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 4