1-{4-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-propylpentan-1-one

• ChemBase ID: 862294
• Molecular Formular: C17H30N4O2
• Molecular Mass: 322.4457
• Monoisotopic Mass: 322.23687622
• SMILES: n1nc(cn1C1CCN(C(=O)C(CCC)CCC)CC1)C(O)C
• Canonical SMILES: CCCC(C(=O)N1CCC(CC1)n1nnc(c1)C(O)C)CCC
• InChI: InChI=1S/C17H30N4O2/c1-4-6-14(7-5-2)17(23)20-10-8-15(9-11-20)21-12-16(13(3)22)18-19-21/h12-15,22H,4-11H2,1-3H3
• InChIKey: ZJIUHFOJINVSKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-propylpentan-1-one
• IUPAC Traditional name: 1-{4-[4-(1-hydroxyethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}-2-propylpentan-1-one
• Synonyms: 1-{1-[1-(2-propylpentanoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.81668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1786103
• LogD (pH = 7.4): 2.1786134
• Log P: 2.1786137
• Molar Refractivity: 101.4337 cm^3
• Polarizability: 34.9887 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.35
• LOG S: -1.85
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7