2-{1-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

• ChemBase ID: 406298
• Molecular Formular: C19H34N4O
• Molecular Mass: 334.49946
• Monoisotopic Mass: 334.27326173
• SMILES: c1(nnn(c1)C1CCN(CC1)CC(CCC=C(C)C)C)C(O)(C)C
• Canonical SMILES: CC(CN1CCC(CC1)n1nnc(c1)C(O)(C)C)CCC=C(C)C
• InChI: InChI=1S/C19H34N4O/c1-15(2)7-6-8-16(3)13-22-11-9-17(10-12-22)23-14-18(20-21-23)19(4,5)24/h7,14,16-17,24H,6,8-13H2,1-5H3
• InChIKey: URKKAUGXADBGRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol
• IUPAC Traditional name: 2-{1-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-ol
• Synonyms: 2-{1-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.691112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1695786
• LogD (pH = 7.4): 0.9050772
• Log P: 3.2667058
• Molar Refractivity: 111.8172 cm^3
• Polarizability: 38.657703 Å^3
• Polar Surface Area: 54.18 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: 2.69
• LOG S: -2.92
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 7