2-(1-{1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase ID: 663650
• Molecular Formular: C19H32N4O
• Molecular Mass: 332.48358
• Monoisotopic Mass: 332.25761166
• SMILES: n1n(cc(n1)CCO)C1CCN(C/C=C(/CCC=C(C)C)\C)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)C/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C19H32N4O/c1-16(2)5-4-6-17(3)7-11-22-12-8-19(9-13-22)23-15-18(10-14-24)20-21-23/h5,7,15,19,24H,4,6,8-14H2,1-3H3/b17-7+
• InChIKey: BOAJMLQNIUVWRT-REZTVBANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-{1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)ethanol
• Synonyms: 2-(1-{1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.52424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46278533
• LogD (pH = 7.4): 1.2155039
• Log P: 2.6191313
• Molar Refractivity: 112.6834 cm^3
• Polarizability: 38.3445 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -2.51
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 8