[1-({1-[(2E)-2-methylpent-2-en-1-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol

• ChemBase ID: 607384
• Molecular Formular: C15H26N4O
• Molecular Mass: 278.39314
• Monoisotopic Mass: 278.21066147
• SMILES: n1nc(cn1CC1CN(C/C(=C/CC)/C)CCC1)CO
• Canonical SMILES: CC/C=C(/CN1CCCC(C1)Cn1nnc(c1)CO)\C
• InChI: InChI=1S/C15H26N4O/c1-3-5-13(2)8-18-7-4-6-14(9-18)10-19-11-15(12-20)16-17-19/h5,11,14,20H,3-4,6-10,12H2,1-2H3/b13-5+
• InChIKey: IIONNWVKESBWGY-WLRTZDKTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-({1-[(2E)-2-methylpent-2-en-1-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol
• IUPAC Traditional name: [1-({1-[(2E)-2-methylpent-2-en-1-yl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]methanol
• Synonyms: [1-({1-[(2E)-2-methyl-2-penten-1-yl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6491759
• LogD (pH = 7.4): -0.20779315
• Log P: 1.6691306
• Molar Refractivity: 93.5016 cm^3
• Polarizability: 31.289192 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -1.74
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 6