3-{1-[1-(2-methylpentyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-1-ol

• ChemBase ID: 403417
• Molecular Formular: C16H30N4O
• Molecular Mass: 294.4356
• Monoisotopic Mass: 294.2419616
• SMILES: n1n(cc(n1)CCCO)C1CCN(CC1)CC(CCC)C
• Canonical SMILES: CCCC(CN1CCC(CC1)n1nnc(c1)CCCO)C
• InChI: InChI=1S/C16H30N4O/c1-3-5-14(2)12-19-9-7-16(8-10-19)20-13-15(17-18-20)6-4-11-21/h13-14,16,21H,3-12H2,1-2H3
• InChIKey: NBUOPSJUYAJIGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(2-methylpentyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-1-ol
• IUPAC Traditional name: 3-{1-[1-(2-methylpentyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-1-ol
• Synonyms: 3-{1-[1-(2-methylpentyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.96043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4276364
• LogD (pH = 7.4): -0.42508918
• Log P: 2.0202727
• Molar Refractivity: 97.4638 cm^3
• Polarizability: 33.29966 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: 1.38
• LOG S: -1.52
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 8