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

• ChemBase ID: 550127
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: n1(cnnc1)C1CCN(C(=O)c2cc(CCC(O)(C)C)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C19H26N4O2/c1-19(2,25)9-6-15-4-3-5-16(12-15)18(24)22-10-7-17(8-11-22)23-13-20-21-14-23/h3-5,12-14,17,25H,6-11H2,1-2H3
• InChIKey: SVVUHZMZFFXTOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.888645
• LogD (pH = 7.4): 0.8889036
• Log P: 0.8889069
• Molar Refractivity: 99.7474 cm^3
• Polarizability: 36.92329 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.2
• LOG S: -3.18
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5