2-methyl-4-{3-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase ID: 487122
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: C(=O)(N1CCC(c2nnc[nH]2)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C19H26N4O2/c1-19(2,25)9-6-14-4-3-5-16(12-14)18(24)23-10-7-15(8-11-23)17-20-13-21-22-17/h3-5,12-13,15,25H,6-11H2,1-2H3,(H,20,21,22)
• InChIKey: UFAYBKICTVENLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{3-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC Traditional name: 2-methyl-4-{3-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl}butan-2-ol
• Synonyms: 2-methyl-4-(3-{[4-(4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}phenyl)-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.88937
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2478802
• LogD (pH = 7.4): 1.2468499
• Log P: 1.2481153
• Molar Refractivity: 99.5666 cm^3
• Polarizability: 36.923267 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.34
• LOG S: -3.3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5