{1-[1-(2-methyloxane-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanol

• ChemBase ID: 700173
• Molecular Formular: C15H24N4O3
• Molecular Mass: 308.37606
• Monoisotopic Mass: 308.18484065
• SMILES: n1n(cc(n1)CO)C1CCN(C(=O)C2(OCCCC2)C)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)C(=O)C1(C)CCCCO1
• InChI: InChI=1S/C15H24N4O3/c1-15(6-2-3-9-22-15)14(21)18-7-4-13(5-8-18)19-10-12(11-20)16-17-19/h10,13,20H,2-9,11H2,1H3
• InChIKey: UXKYAHHPDIFWEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(2-methyloxane-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanol
• IUPAC Traditional name: {1-[1-(2-methyloxane-2-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methanol
• Synonyms: (1-{1-[(2-methyltetrahydro-2H-pyran-2-yl)carbonyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.902027
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.09098162
• LogD (pH = 7.4): -0.09098077
• Log P: -0.09098062
• Molar Refractivity: 92.3884 cm^3
• Polarizability: 31.3238 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.05
• LOG S: -1.86
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 3